(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C47H64N8O11 — CID 162678846

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C47H64N8O11/c1-29(2)24-34(46(64)55-23-11-17-37(55)43(61)53-36(47(65)66)26-31-14-8-5-9-15-31)52-44(62)38(27-41(58)59)54(3)45(63)35(25-30-12-6-4-7-13-30)51-42(60)33(19-20-39(48)56)50-40(57)21-18-32-16-10-22-49-28-32/h5,8-10,14-16,18,21-22,28-30,33-38H,4,6-7,11-13,17,19-20,23-27H2,1-3H3,(H2,48,56)(H,50,57)(H,51,60)(H,52,62)(H,53,61)(H,58,59)(H,65,66)/b21-18+/t33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyIVEHEXKLGHOIDH-HOLLLVHNSA-N
MW917.07 g/mol
LogP1.94
Rot. Bonds24

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 162678846) has the molecular formula C47H64N8O11 and a molecular weight of 917.07 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID162678846
Molecular FormulaC47H64N8O11
Molecular Weight917.07 g/mol
Exact Mass916.47
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C47H64N8O11/c1-29(2)24-34(46(64)55-23-11-17-37(55)43(61)53-36(47(65)66)26-31-14-8-5-9-15-31)52-44(62)38(27-41(58)59)54(3)45(63)35(25-30-12-6-4-7-13-30)51-42(60)33(19-20-39(48)56)50-40(57)21-18-32-16-10-22-49-28-32/h5,8-10,14-16,18,21-22,28-30,33-38H,4,6-7,11-13,17,19-20,23-27H2,1-3H3,(H2,48,56)(H,50,57)(H,51,60)(H,52,62)(H,53,61)(H,58,59)(H,65,66)/b21-18+/t33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyIVEHEXKLGHOIDH-HOLLLVHNSA-N
XLogP1.94
TPSA287.60 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.07
LogP ≤ 51.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 162678846) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is IVEHEXKLGHOIDH-HOLLLVHNSA-N. The full InChI is InChI=1S/C47H64N8O11/c1-29(2)24-34(46(64)55-23-11-17-37(55)43(61)53-36(47(65)66)26-31-14-8-5-9-15-31)52-44(62)38(27-41(58)59)54(3)45(63)35(25-30-12-6-4-7-13-30)51-42(60)33(19-20-39(48)56)50-40(57)21-18-32-16-10-22-49-28-32/h5,8-10,14-16,18,21-22,28-30,33-38H,4,6-7,11-13,17,19-20,23-27H2,1-3H3,(H2,48,56)(H,50,57)(H,51,60)(H,52,62)(H,53,61)(H,58,59)(H,65,66)/b21-18+/t33-,34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 917.07 g/mol, XLogP of 1.94, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162678846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).