methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate

C27H33N3O6 — CID 167455829

IUPACmethyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCCCc1ccccc1
InChIInChI=1S/C27H33N3O6/c1-35-26(33)23(18-21-14-15-28-24(21)31)29-25(32)22(17-20-11-6-3-7-12-20)30-27(34)36-16-8-13-19-9-4-2-5-10-19/h2-7,9-12,21-23H,8,13-18H2,1H3,(H,28,31)(H,29,32)(H,30,34)/t21-,22-,23-/m0/s1
InChIKeyKBTFUCVNHRFHTQ-VABKMULXSA-N
MW495.58 g/mol
LogP2.14
Rot. Bonds12

About methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate

methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 167455829) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
PubChem CID167455829
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Namemethyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCCCc1ccccc1
InChIInChI=1S/C27H33N3O6/c1-35-26(33)23(18-21-14-15-28-24(21)31)29-25(32)22(17-20-11-6-3-7-12-20)30-27(34)36-16-8-13-19-9-4-2-5-10-19/h2-7,9-12,21-23H,8,13-18H2,1H3,(H,28,31)(H,29,32)(H,30,34)/t21-,22-,23-/m0/s1
InChIKeyKBTFUCVNHRFHTQ-VABKMULXSA-N
XLogP2.14
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884315
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458621
2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 170898224
methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883491
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455386
methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455735
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884137
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167481035
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate (CID 167455829) is methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCCCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate?
The InChIKey is KBTFUCVNHRFHTQ-VABKMULXSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-35-26(33)23(18-21-14-15-28-24(21)31)29-25(32)22(17-20-11-6-3-7-12-20)30-27(34)36-16-8-13-19-9-4-2-5-10-19/h2-7,9-12,21-23H,8,13-18H2,1H3,(H,28,31)(H,29,32)(H,30,34)/t21-,22-,23-/m0/s1.
What are the key properties of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate?
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 495.58 g/mol, XLogP of 2.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 167455829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).