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

C24H25N7O8 — CID 10578341

IUPAC(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)=Nc1ccc(C2NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H25N7O8/c25-23(26)27-14-8-6-13(7-9-14)18-21(36)31(24(39)30-18)11-16(32)28-15(10-17(33)34)20(35)29-19(22(37)38)12-4-2-1-3-5-12/h1-9,15,18-19H,10-11H2,(H,28,32)(H,29,35)(H,30,39)(H,33,34)(H,37,38)(H4,25,26,27)/t15-,18?,19-/m0/s1
InChIKeyGOFFJOCAPGNSOG-GZMMRYBBSA-N
MW539.51 g/mol
LogP-0.91
Rot. Bonds11

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

(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 10578341) has the molecular formula C24H25N7O8 and a molecular weight of 539.51 g/mol. Its IUPAC name is (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID10578341
Molecular FormulaC24H25N7O8
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC Name(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)=Nc1ccc(C2NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H25N7O8/c25-23(26)27-14-8-6-13(7-9-14)18-21(36)31(24(39)30-18)11-16(32)28-15(10-17(33)34)20(35)29-19(22(37)38)12-4-2-1-3-5-12/h1-9,15,18-19H,10-11H2,(H,28,32)(H,29,35)(H,30,39)(H,33,34)(H,37,38)(H4,25,26,27)/t15-,18?,19-/m0/s1
InChIKeyGOFFJOCAPGNSOG-GZMMRYBBSA-N
XLogP-0.91
TPSA246.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 5-0.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 10578341) is (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid is NC(N)=Nc1ccc(C2NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1.
What is the InChIKey of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is GOFFJOCAPGNSOG-GZMMRYBBSA-N. The full InChI is InChI=1S/C24H25N7O8/c25-23(26)27-14-8-6-13(7-9-14)18-21(36)31(24(39)30-18)11-16(32)28-15(10-17(33)34)20(35)29-19(22(37)38)12-4-2-1-3-5-12/h1-9,15,18-19H,10-11H2,(H,28,32)(H,29,35)(H,30,39)(H,33,34)(H,37,38)(H4,25,26,27)/t15-,18?,19-/m0/s1.
What are the key properties of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 539.51 g/mol, XLogP of -0.91, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(diaminomethylideneamino)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10578341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).