4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid

C30H37N7O8 — CID 22945295

IUPAC4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)=NCCCC1C(=O)N(CC(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)c2ccccc2)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C30H37N7O8/c31-29(32)33-15-7-14-22-27(42)37(30(45)36(22)16-8-11-19-9-3-1-4-10-19)18-23(38)34-21(17-24(39)40)26(41)35-25(28(43)44)20-12-5-2-6-13-20/h1-6,9-10,12-13,21-22,25H,7-8,11,14-18H2,(H,34,38)(H,35,41)(H,39,40)(H,43,44)(H4,31,32,33)
InChIKeyGVJRMFNKSGLNTD-UHFFFAOYSA-N
MW623.67 g/mol
LogP0.21
Rot. Bonds17

About 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid

4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 22945295) has the molecular formula C30H37N7O8 and a molecular weight of 623.67 g/mol. Its IUPAC name is 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID22945295
Molecular FormulaC30H37N7O8
Molecular Weight623.67 g/mol
Exact Mass623.27
IUPAC Name4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)=NCCCC1C(=O)N(CC(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)c2ccccc2)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C30H37N7O8/c31-29(32)33-15-7-14-22-27(42)37(30(45)36(22)16-8-11-19-9-3-1-4-10-19)18-23(38)34-21(17-24(39)40)26(41)35-25(28(43)44)20-12-5-2-6-13-20/h1-6,9-10,12-13,21-22,25H,7-8,11,14-18H2,(H,34,38)(H,35,41)(H,39,40)(H,43,44)(H4,31,32,33)
InChIKeyGVJRMFNKSGLNTD-UHFFFAOYSA-N
XLogP0.21
TPSA237.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 142666729
(3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid
CID 59873395
3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 22096523
(3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid
CID 90886796
2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride
CID 67797400
(2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
CID 59873383
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid
CID 15234496
(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid
CID 91455526
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18485400
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175728000
2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride
CID 166632331

Frequently Asked Questions

What is the IUPAC name of 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 22945295) is 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid is NC(N)=NCCCC1C(=O)N(CC(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)c2ccccc2)C(=O)N1CCCc1ccccc1.
What is the InChIKey of 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is GVJRMFNKSGLNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O8/c31-29(32)33-15-7-14-22-27(42)37(30(45)36(22)16-8-11-19-9-3-1-4-10-19)18-23(38)34-21(17-24(39)40)26(41)35-25(28(43)44)20-12-5-2-6-13-20/h1-6,9-10,12-13,21-22,25H,7-8,11,14-18H2,(H,34,38)(H,35,41)(H,39,40)(H,43,44)(H4,31,32,33).
What are the key properties of 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 623.67 g/mol, XLogP of 0.21, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22945295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).