1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C52H78N6O8 — CID 515298

IUPAC1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C(CCc1ccccc1)Cc1ccccc1)C(C)(C)C)C1(C(=O)O)CCCC1)C(C)(C)C
InChIInChI=1S/C52H78N6O8/c1-11-39(50(4,5)6)54-47(63)43(52(49(65)66)28-18-19-29-52)56-44(60)38(33-40(59)58-30-20-21-31-58)53-46(62)42(51(7,8)9)55-45(61)41(34(2)3)57(10)48(64)37(32-36-24-16-13-17-25-36)27-26-35-22-14-12-15-23-35/h12-17,22-25,34,37-39,41-43H,11,18-21,26-33H2,1-10H3,(H,53,62)(H,54,63)(H,55,61)(H,56,60)(H,65,66)/t37?,38-,39+,41-,42+,43+/m0/s1
InChIKeyNTGPKEWMSLDZLR-KYSOHTNDSA-N
MW915.23 g/mol
LogP6.06
Rot. Bonds21

About 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 515298) has the molecular formula C52H78N6O8 and a molecular weight of 915.23 g/mol. Its IUPAC name is 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID515298
Molecular FormulaC52H78N6O8
Molecular Weight915.23 g/mol
Exact Mass914.59
IUPAC Name1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C(CCc1ccccc1)Cc1ccccc1)C(C)(C)C)C1(C(=O)O)CCCC1)C(C)(C)C
InChIInChI=1S/C52H78N6O8/c1-11-39(50(4,5)6)54-47(63)43(52(49(65)66)28-18-19-29-52)56-44(60)38(33-40(59)58-30-20-21-31-58)53-46(62)42(51(7,8)9)55-45(61)41(34(2)3)57(10)48(64)37(32-36-24-16-13-17-25-36)27-26-35-22-14-12-15-23-35/h12-17,22-25,34,37-39,41-43H,11,18-21,26-33H2,1-10H3,(H,53,62)(H,54,63)(H,55,61)(H,56,60)(H,65,66)/t37?,38-,39+,41-,42+,43+/m0/s1
InChIKeyNTGPKEWMSLDZLR-KYSOHTNDSA-N
XLogP6.06
TPSA194.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.23
LogP ≤ 56.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 515298) is 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C(CCc1ccccc1)Cc1ccccc1)C(C)(C)C)C1(C(=O)O)CCCC1)C(C)(C)C.
What is the InChIKey of 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is NTGPKEWMSLDZLR-KYSOHTNDSA-N. The full InChI is InChI=1S/C52H78N6O8/c1-11-39(50(4,5)6)54-47(63)43(52(49(65)66)28-18-19-29-52)56-44(60)38(33-40(59)58-30-20-21-31-58)53-46(62)42(51(7,8)9)55-45(61)41(34(2)3)57(10)48(64)37(32-36-24-16-13-17-25-36)27-26-35-22-14-12-15-23-35/h12-17,22-25,34,37-39,41-43H,11,18-21,26-33H2,1-10H3,(H,53,62)(H,54,63)(H,55,61)(H,56,60)(H,65,66)/t37?,38-,39+,41-,42+,43+/m0/s1.
What are the key properties of 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 915.23 g/mol, XLogP of 6.06, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 515298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).