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

C26H31N5O7 — CID 10256303

IUPAC(3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H31N5O7/c27-23(28)17-9-11-18(12-10-17)24(35)29-13-5-4-8-21(32)30-19(15-22(33)34)25(36)31-20(26(37)38)14-16-6-2-1-3-7-16/h1-3,6-7,9-12,19-20H,4-5,8,13-15H2,(H3,27,28)(H,29,35)(H,30,32)(H,31,36)(H,33,34)(H,37,38)/t19-,20-/m0/s1
InChIKeyMMJGEMMKTSZSIJ-PMACEKPBSA-N
MW525.56 g/mol
LogP0.64
Rot. Bonds15

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

(3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 10256303) has the molecular formula C26H31N5O7 and a molecular weight of 525.56 g/mol. Its IUPAC name is (3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID10256303
Molecular FormulaC26H31N5O7
Molecular Weight525.56 g/mol
Exact Mass525.22
IUPAC Name(3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H31N5O7/c27-23(28)17-9-11-18(12-10-17)24(35)29-13-5-4-8-21(32)30-19(15-22(33)34)25(36)31-20(26(37)38)14-16-6-2-1-3-7-16/h1-3,6-7,9-12,19-20H,4-5,8,13-15H2,(H3,27,28)(H,29,35)(H,30,32)(H,31,36)(H,33,34)(H,37,38)/t19-,20-/m0/s1
InChIKeyMMJGEMMKTSZSIJ-PMACEKPBSA-N
XLogP0.64
TPSA211.77 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 50.64
H-Bond Donors ≤ 57
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

Tak 029
CID 9824171
SC-52012
CID 9805266
Ro 43-5054
CID 132121
{4-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-2-oxo-piperazin-1-yl}-acetic acid
CID 10498794
{(S)-4-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-3-carbamoylmethyl-2-oxo-piperazin-1-yl}-acetic acid
CID 10549931
3-{(S)-1-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-4-carboxymethyl-3-oxo-piperazin-2-yl}-propionic acid
CID 10622650
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10693378
(R)-7-(4-Carbamimidoyl-benzoylamino)-3-(3-methyl-butyrylamino)-heptanoic acid
CID 44376533
Bz-DAVD-phenylpropyl ketone
CID 9895375
3-{(S)-1-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-4-carboxymethyl-3-oxo-piperazin-2-yl}-propionic acid methyl ester
CID 10765828
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 156015773
Sdz gpi 562
CID 9908440

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (CID 10256303) is (3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is MMJGEMMKTSZSIJ-PMACEKPBSA-N. The full InChI is InChI=1S/C26H31N5O7/c27-23(28)17-9-11-18(12-10-17)24(35)29-13-5-4-8-21(32)30-19(15-22(33)34)25(36)31-20(26(37)38)14-16-6-2-1-3-7-16/h1-3,6-7,9-12,19-20H,4-5,8,13-15H2,(H3,27,28)(H,29,35)(H,30,32)(H,31,36)(H,33,34)(H,37,38)/t19-,20-/m0/s1.
What are the key properties of (3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
(3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 525.56 g/mol, XLogP of 0.64, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[(4-carbamimidoylbenzoyl)amino]pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10256303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).