(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide

C145H187N17O18 — CID 159172786

IUPAC(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@H](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N4CCCC[C@@H]4c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CCCC[C@@H]1c1ccccc1)C1CCCCC1
InChIInChI=1S/C80H98N8O10.C65H89N9O8/c1-5-53(2)74(90)86-73(62-34-22-11-23-35-62)80(96)88-48-66(45-71(88)78(94)85-69(61-32-20-10-21-33-61)52-98-50-56-26-14-7-15-27-56)83-76(92)64-42-38-58(39-43-64)57-36-40-63(41-37-57)75(91)82-65-44-70(87(47-65)79(95)67(46-72(89)54(3)81-4)59-28-16-8-17-29-59)77(93)84-68(60-30-18-9-19-31-60)51-97-49-55-24-12-6-13-25-55;1-42(66-3)59(76)69-57(48-25-13-7-14-26-48)64(81)73-40-44(37-54(73)62(79)71-35-19-17-29-52(71)45-21-9-5-10-22-45)38-56(75)47-31-33-50(34-32-47)61(78)68-51-39-55(63(80)72-36-20-18-30-53(72)46-23-11-6-12-24-46)74(41-51)65(82)58(49-27-15-8-16-28-49)70-60(77)43(2)67-4/h6-7,9-10,12-15,18-21,24-27,30-33,36-43,53-54,59,62,65-71,73,81H,5,8,11,16-17,22-23,28-29,34-35,44-52H2,1-4H3,(H,82,91)(H,83,92)(H,84,93)(H,85,94)(H,86,90);5-6,9-12,21-24,31-34,42-44,48-49,51-55,57-58,66-67H,7-8,13-20,25-30,35-41H2,1-4H3,(H,68,78)(H,69,76)(H,70,77)/t53-,54+,65+,66+,67+,68-,69-,70+,71+,73+;42-,43-,44+,51-,52+,53+,54-,55-,57-,58-/m10/s1
InChIKeyKLXANKGLHOUETR-ZSIMYIDBSA-N
MW2456.19 g/mol
LogP17.81
Rot. Bonds49

About (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide

(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide (PubChem CID 159172786) has the molecular formula C145H187N17O18 and a molecular weight of 2456.19 g/mol. Its IUPAC name is (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide
PubChem CID159172786
Molecular FormulaC145H187N17O18
Molecular Weight2456.19 g/mol
Exact Mass2454.42
IUPAC Name(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@H](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N4CCCC[C@@H]4c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CCCC[C@@H]1c1ccccc1)C1CCCCC1
InChIInChI=1S/C80H98N8O10.C65H89N9O8/c1-5-53(2)74(90)86-73(62-34-22-11-23-35-62)80(96)88-48-66(45-71(88)78(94)85-69(61-32-20-10-21-33-61)52-98-50-56-26-14-7-15-27-56)83-76(92)64-42-38-58(39-43-64)57-36-40-63(41-37-57)75(91)82-65-44-70(87(47-65)79(95)67(46-72(89)54(3)81-4)59-28-16-8-17-29-59)77(93)84-68(60-30-18-9-19-31-60)51-97-49-55-24-12-6-13-25-55;1-42(66-3)59(76)69-57(48-25-13-7-14-26-48)64(81)73-40-44(37-54(73)62(79)71-35-19-17-29-52(71)45-21-9-5-10-22-45)38-56(75)47-31-33-50(34-32-47)61(78)68-51-39-55(63(80)72-36-20-18-30-53(72)46-23-11-6-12-24-46)74(41-51)65(82)58(49-27-15-8-16-28-49)70-60(77)43(2)67-4/h6-7,9-10,12-15,18-21,24-27,30-33,36-43,53-54,59,62,65-71,73,81H,5,8,11,16-17,22-23,28-29,34-35,44-52H2,1-4H3,(H,82,91)(H,83,92)(H,84,93)(H,85,94)(H,86,90);5-6,9-12,21-24,31-34,42-44,48-49,51-55,57-58,66-67H,7-8,13-20,25-30,35-41H2,1-4H3,(H,68,78)(H,69,76)(H,70,77)/t53-,54+,65+,66+,67+,68-,69-,70+,71+,73+;42-,43-,44+,51-,52+,53+,54-,55-,57-,58-/m10/s1
InChIKeyKLXANKGLHOUETR-ZSIMYIDBSA-N
XLogP17.81
TPSA443.35 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds49
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002456.19
LogP ≤ 517.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide 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

tert-butyl 4-[[2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecoxy]-2-oxoethyl]carbamoyl]benzoate
CID 168273278
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 24994868
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 44513773
(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
CID 44514664
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 45110194
1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 45110313
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 45110327
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 45110430
(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
CID 58264182
(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
CID 58264208
6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 58264231
(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
CID 58264264

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide?
The IUPAC name of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide (CID 159172786) is (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide.
What is the SMILES notation for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide?
The canonical SMILES for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@H](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N4CCCC[C@@H]4c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CCCC[C@@H]1c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide?
The InChIKey is KLXANKGLHOUETR-ZSIMYIDBSA-N. The full InChI is InChI=1S/C80H98N8O10.C65H89N9O8/c1-5-53(2)74(90)86-73(62-34-22-11-23-35-62)80(96)88-48-66(45-71(88)78(94)85-69(61-32-20-10-21-33-61)52-98-50-56-26-14-7-15-27-56)83-76(92)64-42-38-58(39-43-64)57-36-40-63(41-37-57)75(91)82-65-44-70(87(47-65)79(95)67(46-72(89)54(3)81-4)59-28-16-8-17-29-59)77(93)84-68(60-30-18-9-19-31-60)51-97-49-55-24-12-6-13-25-55;1-42(66-3)59(76)69-57(48-25-13-7-14-26-48)64(81)73-40-44(37-54(73)62(79)71-35-19-17-29-52(71)45-21-9-5-10-22-45)38-56(75)47-31-33-50(34-32-47)61(78)68-51-39-55(63(80)72-36-20-18-30-53(72)46-23-11-6-12-24-46)74(41-51)65(82)58(49-27-15-8-16-28-49)70-60(77)43(2)67-4/h6-7,9-10,12-15,18-21,24-27,30-33,36-43,53-54,59,62,65-71,73,81H,5,8,11,16-17,22-23,28-29,34-35,44-52H2,1-4H3,(H,82,91)(H,83,92)(H,84,93)(H,85,94)(H,86,90);5-6,9-12,21-24,31-34,42-44,48-49,51-55,57-58,66-67H,7-8,13-20,25-30,35-41H2,1-4H3,(H,68,78)(H,69,76)(H,70,77)/t53-,54+,65+,66+,67+,68-,69-,70+,71+,73+;42-,43-,44+,51-,52+,53+,54-,55-,57-,58-/m10/s1.
What are the key properties of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide?
(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide has a molecular weight of 2456.19 g/mol, XLogP of 17.81, 49 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide is sourced from PubChem (CID 159172786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).