3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid

C41H59N7O12 — CID 163061057

IUPAC3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
SMILESC/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIInChI=1S/C41H59N7O12/c1-10-21(6)32-41(59)60-24(9)33(40(58)42-23(8)35(53)43-27(12-3)36(54)44-28(37(55)47-32)17-18-30(50)51)48-38(56)29(19-25-13-15-26(49)16-14-25)45-39(57)31(20(4)5)46-34(52)22(7)11-2/h11-16,20-21,23-24,28-29,31-33,49H,10,17-19H2,1-9H3,(H,42,58)(H,43,53)(H,44,54)(H,45,57)(H,46,52)(H,47,55)(H,48,56)(H,50,51)/b22-11+,27-12-/t21-,23-,24+,28+,29-,31-,32-,33-/m0/s1
InChIKeyVPMUFIKAJRBGCK-HBUFYYKPSA-N
MW841.96 g/mol
LogP0.36
Rot. Bonds14

About 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid

3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid (PubChem CID 163061057) has the molecular formula C41H59N7O12 and a molecular weight of 841.96 g/mol. Its IUPAC name is 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
PubChem CID163061057
Molecular FormulaC41H59N7O12
Molecular Weight841.96 g/mol
Exact Mass841.42
IUPAC Name3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
SMILESC/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIInChI=1S/C41H59N7O12/c1-10-21(6)32-41(59)60-24(9)33(40(58)42-23(8)35(53)43-27(12-3)36(54)44-28(37(55)47-32)17-18-30(50)51)48-38(56)29(19-25-13-15-26(49)16-14-25)45-39(57)31(20(4)5)46-34(52)22(7)11-2/h11-16,20-21,23-24,28-29,31-33,49H,10,17-19H2,1-9H3,(H,42,58)(H,43,53)(H,44,54)(H,45,57)(H,46,52)(H,47,55)(H,48,56)(H,50,51)/b22-11+,27-12-/t21-,23-,24+,28+,29-,31-,32-,33-/m0/s1
InChIKeyVPMUFIKAJRBGCK-HBUFYYKPSA-N
XLogP0.36
TPSA287.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.96
LogP ≤ 50.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid with MolForge

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Related Compounds

3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
CID 152772144
2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 75994732
N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide
CID 162913968
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(2-aminoethyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 162651471
(2R)-6-amino-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]hexanamide
CID 154980287
N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
CID 25033997
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 162648963
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[4-(benzylamino)butyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 135142046
(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
CID 162670995
(2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-(2-carboxyethyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 155802436
(2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide
CID 149360803
2-acetamido-N-[15-[(4-hydroxyphenyl)methyl]-6,9,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4-methylpentanamide
CID 162897708

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid?
The IUPAC name of 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid (CID 163061057) is 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid?
The canonical SMILES for 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid is C/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC1=O.
What is the InChIKey of 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid?
The InChIKey is VPMUFIKAJRBGCK-HBUFYYKPSA-N. The full InChI is InChI=1S/C41H59N7O12/c1-10-21(6)32-41(59)60-24(9)33(40(58)42-23(8)35(53)43-27(12-3)36(54)44-28(37(55)47-32)17-18-30(50)51)48-38(56)29(19-25-13-15-26(49)16-14-25)45-39(57)31(20(4)5)46-34(52)22(7)11-2/h11-16,20-21,23-24,28-29,31-33,49H,10,17-19H2,1-9H3,(H,42,58)(H,43,53)(H,44,54)(H,45,57)(H,46,52)(H,47,55)(H,48,56)(H,50,51)/b22-11+,27-12-/t21-,23-,24+,28+,29-,31-,32-,33-/m0/s1.
What are the key properties of 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid?
3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid has a molecular weight of 841.96 g/mol, XLogP of 0.36, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6R,9Z,12S,15S,16R)-3-[(2S)-butan-2-yl]-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid is sourced from PubChem (CID 163061057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).