(3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

C24H25N5O8 — CID 142666725

IUPAC(3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
SMILESNCc1ccc(N(C(=O)CN2C(=O)CNC2=O)[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C24H25N5O8/c25-11-14-6-8-16(9-7-14)29(19(31)13-28-18(30)12-26-24(28)37)17(10-20(32)33)22(34)27-21(23(35)36)15-4-2-1-3-5-15/h1-9,17,21H,10-13,25H2,(H,26,37)(H,27,34)(H,32,33)(H,35,36)/t17-,21-/m0/s1
InChIKeyGKJGQKYVCLSDTM-UWJYYQICSA-N
MW511.49 g/mol
LogP-0.18
Rot. Bonds11

About (3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

(3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 142666725) has the molecular formula C24H25N5O8 and a molecular weight of 511.49 g/mol. Its IUPAC name is (3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID142666725
Molecular FormulaC24H25N5O8
Molecular Weight511.49 g/mol
Exact Mass511.17
IUPAC Name(3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
SMILESNCc1ccc(N(C(=O)CN2C(=O)CNC2=O)[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C24H25N5O8/c25-11-14-6-8-16(9-7-14)29(19(31)13-28-18(30)12-26-24(28)37)17(10-20(32)33)22(34)27-21(23(35)36)15-4-2-1-3-5-15/h1-9,17,21H,10-13,25H2,(H,26,37)(H,27,34)(H,32,33)(H,35,36)/t17-,21-/m0/s1
InChIKeyGKJGQKYVCLSDTM-UWJYYQICSA-N
XLogP-0.18
TPSA199.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (CID 142666725) is (3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is NCc1ccc(N(C(=O)CN2C(=O)CNC2=O)[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is GKJGQKYVCLSDTM-UWJYYQICSA-N. The full InChI is InChI=1S/C24H25N5O8/c25-11-14-6-8-16(9-7-14)29(19(31)13-28-18(30)12-26-24(28)37)17(10-20(32)33)22(34)27-21(23(35)36)15-4-2-1-3-5-15/h1-9,17,21H,10-13,25H2,(H,26,37)(H,27,34)(H,32,33)(H,35,36)/t17-,21-/m0/s1.
What are the key properties of (3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
(3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 511.49 g/mol, XLogP of -0.18, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(aminomethyl)-N-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]anilino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 142666725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).