(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate

C210H266N16O46S3 — CID 157222119

IUPAC(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
SMILESCCCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccc(OCC)cc1.CCCc1ccc(COC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)CCCNC(=O)CC[C@H](NC(=O)N[C@H](C)CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.N[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C92H120N6O17S.C73H87N3O12S.C45H59N7O17S/c1-15-32-63-45-47-66(48-46-63)60-111-84(107)76(61-116-92(69-37-25-18-26-38-69,70-39-27-19-28-40-70)71-41-29-20-30-42-71)96-83(106)68(59-81(104)113-89(6,7)8)58-78(101)73(98-87(110)115-91(12,13)14)49-51-77(100)75(56-65-35-23-17-24-36-65)95-82(105)67(55-64-33-21-16-22-34-64)57-72(99)43-31-54-93-79(102)52-50-74(85(108)114-90(9,10)11)97-86(109)94-62(2)44-53-80(103)112-88(3,4)5;1-9-11-37-59(77)46-54(44-51-27-17-12-18-28-51)67(81)74-62(45-52-29-19-13-20-30-52)64(78)43-42-61(76-70(84)88-72(6,7)8)65(79)47-55(48-66(80)87-71(3,4)5)68(82)75-63(69(83)86-49-53-38-40-60(41-39-53)85-10-2)50-89-73(56-31-21-14-22-32-56,57-33-23-15-24-34-57)58-35-25-16-26-36-58;46-30(41(62)49-33(22-39(59)60)42(63)50-34(24-70)44(66)67)23-47-40(61)28(19-26-9-3-1-4-10-26)21-35(55)32(20-27-11-5-2-6-12-27)48-36(56)14-8-7-13-29(54)15-16-31(43(64)65)51-45(68)52-37(69-25-53)17-18-38(57)58/h16-30,33-42,45-48,62,67-68,73-76H,15,31-32,43-44,49-61H2,1-14H3,(H,93,102)(H,95,105)(H,96,106)(H,98,110)(H2,94,97,109);12-36,38-41,54-55,61-63H,9-11,37,42-50H2,1-8H3,(H,74,81)(H,75,82)(H,76,84);1-6,9-12,25,28,30-34,37,70H,7-8,13-24,46H2,(H,47,61)(H,48,56)(H,49,62)(H,50,63)(H,57,58)(H,59,60)(H,64,65)(H,66,67)(H2,51,52,68)/t62-,67-,68+,73+,74+,75+,76+;54-,55+,61+,62+,63+;28-,30+,31+,32+,33+,34+,37-/m111/s1
InChIKeyATCQDUZGACTWHE-ZLZGUVMNSA-N
MW3846.70 g/mol
LogP26.27
Rot. Bonds113

About (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate

(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate (PubChem CID 157222119) has the molecular formula C210H266N16O46S3 and a molecular weight of 3846.70 g/mol. Its IUPAC name is (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate.

Molecular Properties

Compound Name(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
PubChem CID157222119
Molecular FormulaC210H266N16O46S3
Molecular Weight3846.70 g/mol
Exact Mass3843.81
IUPAC Name(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
SMILESCCCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccc(OCC)cc1.CCCc1ccc(COC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)CCCNC(=O)CC[C@H](NC(=O)N[C@H](C)CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.N[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C92H120N6O17S.C73H87N3O12S.C45H59N7O17S/c1-15-32-63-45-47-66(48-46-63)60-111-84(107)76(61-116-92(69-37-25-18-26-38-69,70-39-27-19-28-40-70)71-41-29-20-30-42-71)96-83(106)68(59-81(104)113-89(6,7)8)58-78(101)73(98-87(110)115-91(12,13)14)49-51-77(100)75(56-65-35-23-17-24-36-65)95-82(105)67(55-64-33-21-16-22-34-64)57-72(99)43-31-54-93-79(102)52-50-74(85(108)114-90(9,10)11)97-86(109)94-62(2)44-53-80(103)112-88(3,4)5;1-9-11-37-59(77)46-54(44-51-27-17-12-18-28-51)67(81)74-62(45-52-29-19-13-20-30-52)64(78)43-42-61(76-70(84)88-72(6,7)8)65(79)47-55(48-66(80)87-71(3,4)5)68(82)75-63(69(83)86-49-53-38-40-60(41-39-53)85-10-2)50-89-73(56-31-21-14-22-32-56,57-33-23-15-24-34-57)58-35-25-16-26-36-58;46-30(41(62)49-33(22-39(59)60)42(63)50-34(24-70)44(66)67)23-47-40(61)28(19-26-9-3-1-4-10-26)21-35(55)32(20-27-11-5-2-6-12-27)48-36(56)14-8-7-13-29(54)15-16-31(43(64)65)51-45(68)52-37(69-25-53)17-18-38(57)58/h16-30,33-42,45-48,62,67-68,73-76H,15,31-32,43-44,49-61H2,1-14H3,(H,93,102)(H,95,105)(H,96,106)(H,98,110)(H2,94,97,109);12-36,38-41,54-55,61-63H,9-11,37,42-50H2,1-8H3,(H,74,81)(H,75,82)(H,76,84);1-6,9-12,25,28,30-34,37,70H,7-8,13-24,46H2,(H,47,61)(H,48,56)(H,49,62)(H,50,63)(H,57,58)(H,59,60)(H,64,65)(H,66,67)(H2,51,52,68)/t62-,67-,68+,73+,74+,75+,76+;54-,55+,61+,62+,63+;28-,30+,31+,32+,33+,34+,37-/m111/s1
InChIKeyATCQDUZGACTWHE-ZLZGUVMNSA-N
XLogP26.27
TPSA925.93 Ų
H-Bond Donors21
H-Bond Acceptors46
Rotatable Bonds113
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003846.70
LogP ≤ 526.27
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1046

Analyze (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 158700272
tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 160820565
(2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid
CID 163458890
(2S)-2-[[(1S)-13-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,13-dioxotridecyl]carbamoylamino]pentanedioic acid
CID 159096350
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
CID 158180529
tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one
CID 158393068
(2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid
CID 160637226
(2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid
CID 158035324
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid
CID 158775307
(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)
CID 162301536
ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
CID 157163408
(2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium
CID 162270572

Frequently Asked Questions

What is the IUPAC name of (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?
The IUPAC name of (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate (CID 157222119) is (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate.
What is the SMILES notation for (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?
The canonical SMILES for (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate is CCCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccc(OCC)cc1.CCCc1ccc(COC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)CCCNC(=O)CC[C@H](NC(=O)N[C@H](C)CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.N[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?
The InChIKey is ATCQDUZGACTWHE-ZLZGUVMNSA-N. The full InChI is InChI=1S/C92H120N6O17S.C73H87N3O12S.C45H59N7O17S/c1-15-32-63-45-47-66(48-46-63)60-111-84(107)76(61-116-92(69-37-25-18-26-38-69,70-39-27-19-28-40-70)71-41-29-20-30-42-71)96-83(106)68(59-81(104)113-89(6,7)8)58-78(101)73(98-87(110)115-91(12,13)14)49-51-77(100)75(56-65-35-23-17-24-36-65)95-82(105)67(55-64-33-21-16-22-34-64)57-72(99)43-31-54-93-79(102)52-50-74(85(108)114-90(9,10)11)97-86(109)94-62(2)44-53-80(103)112-88(3,4)5;1-9-11-37-59(77)46-54(44-51-27-17-12-18-28-51)67(81)74-62(45-52-29-19-13-20-30-52)64(78)43-42-61(76-70(84)88-72(6,7)8)65(79)47-55(48-66(80)87-71(3,4)5)68(82)75-63(69(83)86-49-53-38-40-60(41-39-53)85-10-2)50-89-73(56-31-21-14-22-32-56,57-33-23-15-24-34-57)58-35-25-16-26-36-58;46-30(41(62)49-33(22-39(59)60)42(63)50-34(24-70)44(66)67)23-47-40(61)28(19-26-9-3-1-4-10-26)21-35(55)32(20-27-11-5-2-6-12-27)48-36(56)14-8-7-13-29(54)15-16-31(43(64)65)51-45(68)52-37(69-25-53)17-18-38(57)58/h16-30,33-42,45-48,62,67-68,73-76H,15,31-32,43-44,49-61H2,1-14H3,(H,93,102)(H,95,105)(H,96,106)(H,98,110)(H2,94,97,109);12-36,38-41,54-55,61-63H,9-11,37,42-50H2,1-8H3,(H,74,81)(H,75,82)(H,76,84);1-6,9-12,25,28,30-34,37,70H,7-8,13-24,46H2,(H,47,61)(H,48,56)(H,49,62)(H,50,63)(H,57,58)(H,59,60)(H,64,65)(H,66,67)(H2,51,52,68)/t62-,67-,68+,73+,74+,75+,76+;54-,55+,61+,62+,63+;28-,30+,31+,32+,33+,34+,37-/m111/s1.
What are the key properties of (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?
(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate has a molecular weight of 3846.70 g/mol, XLogP of 26.27, 113 rotatable bonds, 21 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate is sourced from PubChem (CID 157222119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).