(4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide

C169H213Cl2N31O32 — CID 159771044

IUPAC(4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
SMILESCC(=O)N[C@H](Cc1ccc2c(c1)CC=CC2)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)C[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)CC(CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)C[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)C[C@H](C)C(N)=O
InChIInChI=1S/C87H108ClN13O16.C82H105ClN18O16/c1-50(2)35-68(74(104)43-61(16-9-10-33-92-51(3)4)85(115)101-34-12-17-73(101)78(108)36-52(5)80(89)110)96-81(111)63(38-55-21-30-67(31-22-55)95-86(90)116)45-76(106)70(40-56-23-28-66(29-24-56)94-84(114)72-47-79(109)100-87(117)99-72)98-83(113)64(49-102)46-77(107)71(42-58-13-11-32-91-48-58)97-82(112)62(37-54-19-26-65(88)27-20-54)44-75(105)69(93-53(6)103)41-57-18-25-59-14-7-8-15-60(59)39-57;1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,39,48,50-52,61-64,68-73,92,102H,9-10,12,16-17,33-38,40-47,49H2,1-6H3,(H2,89,110)(H,93,103)(H,94,114)(H,96,111)(H,97,112)(H,98,113)(H3,90,95,116)(H2,99,100,109,117);7-8,11,13,18-32,36,43,45-47,59-68,87,102H,9-10,12,14-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t52-,61+,62-,63-,64?,68-,69+,70-,71+,72-,73-;47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m01/s1
InChIKeyNGCRHCDZBBMVIT-WFBLNLBOSA-N
MW3261.65 g/mol
LogP7.98
Rot. Bonds87

About (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide

(4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide (PubChem CID 159771044) has the molecular formula C169H213Cl2N31O32 and a molecular weight of 3261.65 g/mol. Its IUPAC name is (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
PubChem CID159771044
Molecular FormulaC169H213Cl2N31O32
Molecular Weight3261.65 g/mol
Exact Mass3258.54
IUPAC Name(4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
SMILESCC(=O)N[C@H](Cc1ccc2c(c1)CC=CC2)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)C[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)CC(CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)C[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)C[C@H](C)C(N)=O
InChIInChI=1S/C87H108ClN13O16.C82H105ClN18O16/c1-50(2)35-68(74(104)43-61(16-9-10-33-92-51(3)4)85(115)101-34-12-17-73(101)78(108)36-52(5)80(89)110)96-81(111)63(38-55-21-30-67(31-22-55)95-86(90)116)45-76(106)70(40-56-23-28-66(29-24-56)94-84(114)72-47-79(109)100-87(117)99-72)98-83(113)64(49-102)46-77(107)71(42-58-13-11-32-91-48-58)97-82(112)62(37-54-19-26-65(88)27-20-54)44-75(105)69(93-53(6)103)41-57-18-25-59-14-7-8-15-60(59)39-57;1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,39,48,50-52,61-64,68-73,92,102H,9-10,12,16-17,33-38,40-47,49H2,1-6H3,(H2,89,110)(H,93,103)(H,94,114)(H,96,111)(H,97,112)(H,98,113)(H3,90,95,116)(H2,99,100,109,117);7-8,11,13,18-32,36,43,45-47,59-68,87,102H,9-10,12,14-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t52-,61+,62-,63-,64?,68-,69+,70-,71+,72-,73-;47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m01/s1
InChIKeyNGCRHCDZBBMVIT-WFBLNLBOSA-N
XLogP7.98
TPSA965.59 Ų
H-Bond Donors29
H-Bond Acceptors36
Rotatable Bonds87
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003261.65
LogP ≤ 57.98
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1036

Analyze (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(2,6-dioxo-1,3-diazinane-4-carbonyl)amino]phenyl]propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium
CID 71478648
N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-5-fluoro-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 71478678
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[[2-[(4R)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]phenyl]propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 167713288
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-acetamidophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71478739
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 25084628
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 177444377
(2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 153295815
N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide
CID 91498390
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 25074769
[2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium
CID 71478672
(2S)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoic acid
CID 73353061
(2S)-1-[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]-4-methylpentanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 177114594

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The IUPAC name of (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide (CID 159771044) is (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide is CC(=O)N[C@H](Cc1ccc2c(c1)CC=CC2)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)C[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)CC(CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)C[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)C[C@H](C)C(N)=O.
What is the InChIKey of (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The InChIKey is NGCRHCDZBBMVIT-WFBLNLBOSA-N. The full InChI is InChI=1S/C87H108ClN13O16.C82H105ClN18O16/c1-50(2)35-68(74(104)43-61(16-9-10-33-92-51(3)4)85(115)101-34-12-17-73(101)78(108)36-52(5)80(89)110)96-81(111)63(38-55-21-30-67(31-22-55)95-86(90)116)45-76(106)70(40-56-23-28-66(29-24-56)94-84(114)72-47-79(109)100-87(117)99-72)98-83(113)64(49-102)46-77(107)71(42-58-13-11-32-91-48-58)97-82(112)62(37-54-19-26-65(88)27-20-54)44-75(105)69(93-53(6)103)41-57-18-25-59-14-7-8-15-60(59)39-57;1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,39,48,50-52,61-64,68-73,92,102H,9-10,12,16-17,33-38,40-47,49H2,1-6H3,(H2,89,110)(H,93,103)(H,94,114)(H,96,111)(H,97,112)(H,98,113)(H3,90,95,116)(H2,99,100,109,117);7-8,11,13,18-32,36,43,45-47,59-68,87,102H,9-10,12,14-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t52-,61+,62-,63-,64?,68-,69+,70-,71+,72-,73-;47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m01/s1.
What are the key properties of (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
(4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide has a molecular weight of 3261.65 g/mol, XLogP of 7.98, 87 rotatable bonds, 29 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[4-[(2S,5S)-2-[[(2S,5R)-5-[[(2S,5R)-5-acetamido-2-[(4-chlorophenyl)methyl]-6-naphthalen-2-yl-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-6-[[(4S,7R)-7-[(2S)-2-[(3S)-4-amino-3-methyl-4-oxobutanoyl]pyrrolidine-1-carbonyl]-2-methyl-5-oxo-11-(propan-2-ylamino)undecan-4-yl]amino]-5-[[4-(carbamoylamino)phenyl]methyl]-3,6-dioxohexyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 159771044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).