(E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid

C38H57N5O8 — CID 146197605

IUPAC(E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid
SMILESCC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(CC/C=C/C(=O)O)NC(=O)OCc1ccccc1)C(C)C)C1CCCCC1
InChIInChI=1S/C38H57N5O8/c1-25(2)21-22-39-36(48)33(28-16-9-6-10-17-28)42-35(47)30-19-13-23-43(30)37(49)32(26(3)4)41-34(46)29(18-11-12-20-31(44)45)40-38(50)51-24-27-14-7-5-8-15-27/h5,7-8,12,14-15,20,25-26,28-30,32-33H,6,9-11,13,16-19,21-24H2,1-4H3,(H,39,48)(H,40,50)(H,41,46)(H,42,47)(H,44,45)/b20-12+/t29?,30-,32-,33-/m0/s1
InChIKeyOIRJFWHBGCZGEA-GZRJUYJISA-N
MW711.90 g/mol
LogP4.06
Rot. Bonds18

About (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid

(E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid (PubChem CID 146197605) has the molecular formula C38H57N5O8 and a molecular weight of 711.90 g/mol. Its IUPAC name is (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid
PubChem CID146197605
Molecular FormulaC38H57N5O8
Molecular Weight711.90 g/mol
Exact Mass711.42
IUPAC Name(E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid
SMILESCC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(CC/C=C/C(=O)O)NC(=O)OCc1ccccc1)C(C)C)C1CCCCC1
InChIInChI=1S/C38H57N5O8/c1-25(2)21-22-39-36(48)33(28-16-9-6-10-17-28)42-35(47)30-19-13-23-43(30)37(49)32(26(3)4)41-34(46)29(18-11-12-20-31(44)45)40-38(50)51-24-27-14-7-5-8-15-27/h5,7-8,12,14-15,20,25-26,28-30,32-33H,6,9-11,13,16-19,21-24H2,1-4H3,(H,39,48)(H,40,50)(H,41,46)(H,42,47)(H,44,45)/b20-12+/t29?,30-,32-,33-/m0/s1
InChIKeyOIRJFWHBGCZGEA-GZRJUYJISA-N
XLogP4.06
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.90
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid with MolForge

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Related Compounds

ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate
CID 146213575
benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 18603157
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175757549
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70045855
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
(3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate
CID 11421591
(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58605958
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401

Frequently Asked Questions

What is the IUPAC name of (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid?
The IUPAC name of (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid (CID 146197605) is (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid.
What is the SMILES notation for (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid?
The canonical SMILES for (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid is CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(CC/C=C/C(=O)O)NC(=O)OCc1ccccc1)C(C)C)C1CCCCC1.
What is the InChIKey of (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid?
The InChIKey is OIRJFWHBGCZGEA-GZRJUYJISA-N. The full InChI is InChI=1S/C38H57N5O8/c1-25(2)21-22-39-36(48)33(28-16-9-6-10-17-28)42-35(47)30-19-13-23-43(30)37(49)32(26(3)4)41-34(46)29(18-11-12-20-31(44)45)40-38(50)51-24-27-14-7-5-8-15-27/h5,7-8,12,14-15,20,25-26,28-30,32-33H,6,9-11,13,16-19,21-24H2,1-4H3,(H,39,48)(H,40,50)(H,41,46)(H,42,47)(H,44,45)/b20-12+/t29?,30-,32-,33-/m0/s1.
What are the key properties of (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid?
(E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid has a molecular weight of 711.90 g/mol, XLogP of 4.06, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid is sourced from PubChem (CID 146197605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).