(3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

C25H30N4O6 — CID 54183570

IUPAC(3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H30N4O6/c26-19(15-22(31)32)24(33)29(20(25(34)35)14-17-7-2-1-3-8-17)21(30)9-5-4-6-16-10-12-18(13-11-16)23(27)28/h1-3,7-8,10-13,19-20H,4-6,9,14-15,26H2,(H3,27,28)(H,31,32)(H,34,35)/t19-,20-/m0/s1
InChIKeyPDOBANDWMALNEQ-PMACEKPBSA-N
MW482.54 g/mol
LogP1.54
Rot. Bonds13

About (3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 54183570) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is (3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID54183570
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name(3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H30N4O6/c26-19(15-22(31)32)24(33)29(20(25(34)35)14-17-7-2-1-3-8-17)21(30)9-5-4-6-16-10-12-18(13-11-16)23(27)28/h1-3,7-8,10-13,19-20H,4-6,9,14-15,26H2,(H3,27,28)(H,31,32)(H,34,35)/t19-,20-/m0/s1
InChIKeyPDOBANDWMALNEQ-PMACEKPBSA-N
XLogP1.54
TPSA187.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
CID 19757318
(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid
CID 54539852
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide
CID 158229837
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid
CID 57282907
2-amino-3-(4-carbamimidoylphenyl)-N-ethyl-N-propylpropanamide
CID 142043083
(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (CID 54183570) is (3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(CCCCC(=O)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is PDOBANDWMALNEQ-PMACEKPBSA-N. The full InChI is InChI=1S/C25H30N4O6/c26-19(15-22(31)32)24(33)29(20(25(34)35)14-17-7-2-1-3-8-17)21(30)9-5-4-6-16-10-12-18(13-11-16)23(27)28/h1-3,7-8,10-13,19-20H,4-6,9,14-15,26H2,(H3,27,28)(H,31,32)(H,34,35)/t19-,20-/m0/s1.
What are the key properties of (3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 482.54 g/mol, XLogP of 1.54, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54183570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).