(3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid

C48H72N8O11 — CID 167060654

IUPAC(3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
SMILESC=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(C)[C@@H](CC1CCCCC1)C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC1)[C@@H](C)CC
InChIInChI=1S/C48H72N8O11/c1-8-26-67-48(66)50-35(27-33-18-12-10-13-19-33)42(60)51-41(31(3)9-2)47(65)53(6)32(4)43(61)56-25-22-37(56)46(64)54(7)38(28-34-20-14-11-15-21-34)45(63)52(5)30-39(57)49-36(29-40(58)59)44(62)55-23-16-17-24-55/h8,10,12-13,18-19,31-32,34-38,41H,1,9,11,14-17,20-30H2,2-7H3,(H,49,57)(H,50,66)(H,51,60)(H,58,59)/t31-,32-,35-,36-,37-,38-,41-/m0/s1
InChIKeySNWAWXWDFAUTCP-NLFGDNHTSA-N
MW937.15 g/mol
LogP2.33
Rot. Bonds23

About (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid

(3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid (PubChem CID 167060654) has the molecular formula C48H72N8O11 and a molecular weight of 937.15 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
PubChem CID167060654
Molecular FormulaC48H72N8O11
Molecular Weight937.15 g/mol
Exact Mass936.53
IUPAC Name(3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
SMILESC=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(C)[C@@H](CC1CCCCC1)C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC1)[C@@H](C)CC
InChIInChI=1S/C48H72N8O11/c1-8-26-67-48(66)50-35(27-33-18-12-10-13-19-33)42(60)51-41(31(3)9-2)47(65)53(6)32(4)43(61)56-25-22-37(56)46(64)54(7)38(28-34-20-14-11-15-21-34)45(63)52(5)30-39(57)49-36(29-40(58)59)44(62)55-23-16-17-24-55/h8,10,12-13,18-19,31-32,34-38,41H,1,9,11,14-17,20-30H2,2-7H3,(H,49,57)(H,50,66)(H,51,60)(H,58,59)/t31-,32-,35-,36-,37-,38-,41-/m0/s1
InChIKeySNWAWXWDFAUTCP-NLFGDNHTSA-N
XLogP2.33
TPSA235.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500937.15
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid
CID 175944741
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 15484642
prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate
CID 158482216
(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid
CID 52934975
tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate
CID 166058150
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175863468
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide
CID 122467941
(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 52932640
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 52935198
benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 10485658

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid (CID 167060654) is (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid is C=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(C)[C@@H](CC1CCCCC1)C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC1)[C@@H](C)CC.
What is the InChIKey of (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The InChIKey is SNWAWXWDFAUTCP-NLFGDNHTSA-N. The full InChI is InChI=1S/C48H72N8O11/c1-8-26-67-48(66)50-35(27-33-18-12-10-13-19-33)42(60)51-41(31(3)9-2)47(65)53(6)32(4)43(61)56-25-22-37(56)46(64)54(7)38(28-34-20-14-11-15-21-34)45(63)52(5)30-39(57)49-36(29-40(58)59)44(62)55-23-16-17-24-55/h8,10,12-13,18-19,31-32,34-38,41H,1,9,11,14-17,20-30H2,2-7H3,(H,49,57)(H,50,66)(H,51,60)(H,58,59)/t31-,32-,35-,36-,37-,38-,41-/m0/s1.
What are the key properties of (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
(3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid has a molecular weight of 937.15 g/mol, XLogP of 2.33, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 167060654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).