(3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid

C35H58N4O11 — CID 11061535

IUPAC(3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CN(C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C)C1CCCC1)C(=O)C(=O)O
InChIInChI=1S/C35H58N4O11/c1-34(2,3)49-32(47)36-19-13-12-18-25(29(43)31(45)46)37-27(40)21-38(24-16-10-11-17-24)30(44)26(20-23-14-8-7-9-15-23)39(22-28(41)42)33(48)50-35(4,5)6/h23-26H,7-22H2,1-6H3,(H,36,47)(H,37,40)(H,41,42)(H,45,46)/t25-,26+/m0/s1
InChIKeyZKQPAXNFJJSNSH-IZZNHLLZSA-N
MW710.87 g/mol
LogP4.25
Rot. Bonds17

About (3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid

(3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid (PubChem CID 11061535) has the molecular formula C35H58N4O11 and a molecular weight of 710.87 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid
PubChem CID11061535
Molecular FormulaC35H58N4O11
Molecular Weight710.87 g/mol
Exact Mass710.41
IUPAC Name(3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CN(C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C)C1CCCC1)C(=O)C(=O)O
InChIInChI=1S/C35H58N4O11/c1-34(2,3)49-32(47)36-19-13-12-18-25(29(43)31(45)46)37-27(40)21-38(24-16-10-11-17-24)30(44)26(20-23-14-8-7-9-15-23)39(22-28(41)42)33(48)50-35(4,5)6/h23-26H,7-22H2,1-6H3,(H,36,47)(H,37,40)(H,41,42)(H,45,46)/t25-,26+/m0/s1
InChIKeyZKQPAXNFJJSNSH-IZZNHLLZSA-N
XLogP4.25
TPSA208.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.87
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid?
The IUPAC name of (3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid (CID 11061535) is (3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid.
What is the SMILES notation for (3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid?
The canonical SMILES for (3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CN(C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C)C1CCCC1)C(=O)C(=O)O.
What is the InChIKey of (3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid?
The InChIKey is ZKQPAXNFJJSNSH-IZZNHLLZSA-N. The full InChI is InChI=1S/C35H58N4O11/c1-34(2,3)49-32(47)36-19-13-12-18-25(29(43)31(45)46)37-27(40)21-38(24-16-10-11-17-24)30(44)26(20-23-14-8-7-9-15-23)39(22-28(41)42)33(48)50-35(4,5)6/h23-26H,7-22H2,1-6H3,(H,36,47)(H,37,40)(H,41,42)(H,45,46)/t25-,26+/m0/s1.
What are the key properties of (3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid?
(3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid has a molecular weight of 710.87 g/mol, XLogP of 4.25, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid is sourced from PubChem (CID 11061535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).