3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid

C25H29N5O7 — CID 57271056

IUPAC3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cccc(NC(=O)CNC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C25H29N5O7/c31-21(28-20-8-4-7-19(15-20)23(34)26-10-9-22(32)33)16-27-24(35)29-11-13-30(14-12-29)25(36)37-17-18-5-2-1-3-6-18/h1-8,15H,9-14,16-17H2,(H,26,34)(H,27,35)(H,28,31)(H,32,33)
InChIKeyITGXSBGPAKUAOI-UHFFFAOYSA-N
MW511.54 g/mol
LogP1.49
Rot. Bonds9

About 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid

3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid (PubChem CID 57271056) has the molecular formula C25H29N5O7 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid
PubChem CID57271056
Molecular FormulaC25H29N5O7
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cccc(NC(=O)CNC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C25H29N5O7/c31-21(28-20-8-4-7-19(15-20)23(34)26-10-9-22(32)33)16-27-24(35)29-11-13-30(14-12-29)25(36)37-17-18-5-2-1-3-6-18/h1-8,15H,9-14,16-17H2,(H,26,34)(H,27,35)(H,28,31)(H,32,33)
InChIKeyITGXSBGPAKUAOI-UHFFFAOYSA-N
XLogP1.49
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
CID 57224907
N-[2-(3-acetylanilino)-2-oxoethyl]-4-benzylpiperazine-1-carboxamide
CID 51043444
benzyl 3-oxo-4-[2-oxo-2-[3-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]anilino]ethyl]piperazine-1-carboxylate
CID 54409738
2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
CID 57219956
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate
CID 19996339
3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide
CID 54844455
benzyl N-[4-oxo-4-[3-(piperidine-1-carbonyl)anilino]butyl]carbamate
CID 55892585
N-cyclopropyl-3-[[2-[(2-phenylacetyl)amino]acetyl]amino]benzamide
CID 26110998
benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 22229204
benzyl 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]acetate
CID 39908237

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid (CID 57271056) is 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1cccc(NC(=O)CNC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is ITGXSBGPAKUAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7/c31-21(28-20-8-4-7-19(15-20)23(34)26-10-9-22(32)33)16-27-24(35)29-11-13-30(14-12-29)25(36)37-17-18-5-2-1-3-6-18/h1-8,15H,9-14,16-17H2,(H,26,34)(H,27,35)(H,28,31)(H,32,33).
What are the key properties of 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid?
3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 511.54 g/mol, XLogP of 1.49, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57271056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).