methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C27H39N3O6 — CID 156883491

IUPACmethyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OC1CCCC1Cc1ccccc1
InChIInChI=1S/C27H39N3O6/c1-17(2)14-21(25(32)29-22(26(33)35-3)16-20-12-13-28-24(20)31)30-27(34)36-23-11-7-10-19(23)15-18-8-5-4-6-9-18/h4-6,8-9,17,19-23H,7,10-16H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)/t19?,20-,21-,22-,23?/m0/s1
InChIKeyRRNINJMIVQAGGR-SYQKHLELSA-N
MW501.62 g/mol
LogP2.72
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 156883491) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID156883491
Molecular FormulaC27H39N3O6
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OC1CCCC1Cc1ccccc1
InChIInChI=1S/C27H39N3O6/c1-17(2)14-21(25(32)29-22(26(33)35-3)16-20-12-13-28-24(20)31)30-27(34)36-23-11-7-10-19(23)15-18-8-5-4-6-9-18/h4-6,8-9,17,19-23H,7,10-16H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)/t19?,20-,21-,22-,23?/m0/s1
InChIKeyRRNINJMIVQAGGR-SYQKHLELSA-N
XLogP2.72
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2-benzylcyclopentyl) N-[1-[[4-amino-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 175379899
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167435601
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
(1-benzylcyclobutyl) N-[1-[[4-amino-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 175379975
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884315
[2-[(3-chlorophenyl)methyl]cyclopentyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 175389055
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175379626
(2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175380130

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 156883491) is methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OC1CCCC1Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is RRNINJMIVQAGGR-SYQKHLELSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-17(2)14-21(25(32)29-22(26(33)35-3)16-20-12-13-28-24(20)31)30-27(34)36-23-11-7-10-19(23)15-18-8-5-4-6-9-18/h4-6,8-9,17,19-23H,7,10-16H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)/t19?,20-,21-,22-,23?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 501.62 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 156883491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).