2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid

C33H44N4O9 — CID 19361526

IUPAC2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCOc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)N2CCN(CC(=O)O)C(=O)C2CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H44N4O9/c1-33(2,3)46-31(42)34-17-9-8-12-27-30(41)36(21-28(38)39)18-19-37(27)29(40)26(20-23-13-15-25(44-4)16-14-23)35-32(43)45-22-24-10-6-5-7-11-24/h5-7,10-11,13-16,26-27H,8-9,12,17-22H2,1-4H3,(H,34,42)(H,35,43)(H,38,39)
InChIKeyCHKCSKDOEJYDDT-UHFFFAOYSA-N
MW640.73 g/mol
LogP3.35
Rot. Bonds14

About 2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid

2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 19361526) has the molecular formula C33H44N4O9 and a molecular weight of 640.73 g/mol. Its IUPAC name is 2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID19361526
Molecular FormulaC33H44N4O9
Molecular Weight640.73 g/mol
Exact Mass640.31
IUPAC Name2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCOc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)N2CCN(CC(=O)O)C(=O)C2CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H44N4O9/c1-33(2,3)46-31(42)34-17-9-8-12-27-30(41)36(21-28(38)39)18-19-37(27)29(40)26(20-23-13-15-25(44-4)16-14-23)35-32(43)45-22-24-10-6-5-7-11-24/h5-7,10-11,13-16,26-27H,8-9,12,17-22H2,1-4H3,(H,34,42)(H,35,43)(H,38,39)
InChIKeyCHKCSKDOEJYDDT-UHFFFAOYSA-N
XLogP3.35
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.73
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid
CID 54425150
2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048237
2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 135597452
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate
CID 70057550
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
benzyl (2R)-1-[(2S,3S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 58726683
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid (CID 19361526) is 2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid is COc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)N2CCN(CC(=O)O)C(=O)C2CCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is CHKCSKDOEJYDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O9/c1-33(2,3)46-31(42)34-17-9-8-12-27-30(41)36(21-28(38)39)18-19-37(27)29(40)26(20-23-13-15-25(44-4)16-14-23)35-32(43)45-22-24-10-6-5-7-11-24/h5-7,10-11,13-16,26-27H,8-9,12,17-22H2,1-4H3,(H,34,42)(H,35,43)(H,38,39).
What are the key properties of 2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid?
2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 640.73 g/mol, XLogP of 3.35, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 19361526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).