4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide

C29H34N6O3 — CID 153287033

IUPAC4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NCc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C29H34N6O3/c1-19(28(37)34-18-22-7-12-23(13-8-22)26(30)31)35-29(38)25(16-11-20-5-3-2-4-6-20)33-17-21-9-14-24(15-10-21)27(32)36/h2-10,12-15,19,25,33H,11,16-18H2,1H3,(H3,30,31)(H2,32,36)(H,34,37)(H,35,38)/t19-,25+/m0/s1
InChIKeyUMVBXQQFBJAIBU-UQBPGWFLSA-N
MW514.63 g/mol
LogP1.98
Rot. Bonds13

About 4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide

4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide (PubChem CID 153287033) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide
PubChem CID153287033
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NCc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C29H34N6O3/c1-19(28(37)34-18-22-7-12-23(13-8-22)26(30)31)35-29(38)25(16-11-20-5-3-2-4-6-20)33-17-21-9-14-24(15-10-21)27(32)36/h2-10,12-15,19,25,33H,11,16-18H2,1H3,(H3,30,31)(H2,32,36)(H,34,37)(H,35,38)/t19-,25+/m0/s1
InChIKeyUMVBXQQFBJAIBU-UQBPGWFLSA-N
XLogP1.98
TPSA163.19 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 51.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide?
The IUPAC name of 4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide (CID 153287033) is 4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NCc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide?
The InChIKey is UMVBXQQFBJAIBU-UQBPGWFLSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-19(28(37)34-18-22-7-12-23(13-8-22)26(30)31)35-29(38)25(16-11-20-5-3-2-4-6-20)33-17-21-9-14-24(15-10-21)27(32)36/h2-10,12-15,19,25,33H,11,16-18H2,1H3,(H3,30,31)(H2,32,36)(H,34,37)(H,35,38)/t19-,25+/m0/s1.
What are the key properties of 4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide?
4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide has a molecular weight of 514.63 g/mol, XLogP of 1.98, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 153287033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).