(3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid

C28H39N3O7 — CID 167545972

IUPAC(3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid
SMILESCC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](C1CCCC1)N(C)C(=O)C1(NC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C28H39N3O7/c1-19(32)22(17-23(33)34)30(2)25(35)24(21-13-7-8-14-21)31(3)26(36)28(15-9-10-16-28)29-27(37)38-18-20-11-5-4-6-12-20/h4-6,11-12,21-22,24H,7-10,13-18H2,1-3H3,(H,29,37)(H,33,34)/t22-,24-/m0/s1
InChIKeyJVXBPYCISVBWPP-UPVQGACJSA-N
MW529.63 g/mol
LogP3.13
Rot. Bonds11

About (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid

(3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid (PubChem CID 167545972) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid
PubChem CID167545972
Molecular FormulaC28H39N3O7
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC Name(3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid
SMILESCC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](C1CCCC1)N(C)C(=O)C1(NC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C28H39N3O7/c1-19(32)22(17-23(33)34)30(2)25(35)24(21-13-7-8-14-21)31(3)26(36)28(15-9-10-16-28)29-27(37)38-18-20-11-5-4-6-12-20/h4-6,11-12,21-22,24H,7-10,13-18H2,1-3H3,(H,29,37)(H,33,34)/t22-,24-/m0/s1
InChIKeyJVXBPYCISVBWPP-UPVQGACJSA-N
XLogP3.13
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
(3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 169055637
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938
benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate
CID 70538797
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
CID 24740123
benzyl N-[1-[(3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]carbamate
CID 74341663
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 19888342
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid (CID 167545972) is (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid is CC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](C1CCCC1)N(C)C(=O)C1(NC(=O)OCc2ccccc2)CCCC1.
What is the InChIKey of (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid?
The InChIKey is JVXBPYCISVBWPP-UPVQGACJSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-19(32)22(17-23(33)34)30(2)25(35)24(21-13-7-8-14-21)31(3)26(36)28(15-9-10-16-28)29-27(37)38-18-20-11-5-4-6-12-20/h4-6,11-12,21-22,24H,7-10,13-18H2,1-3H3,(H,29,37)(H,33,34)/t22-,24-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid?
(3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid has a molecular weight of 529.63 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid is sourced from PubChem (CID 167545972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).