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

C21H27N7O8 — CID 10839263

IUPAC(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C1=O
InChIInChI=1S/C21H27N7O8/c22-20(23)24-8-4-7-12-18(33)28(21(36)26-12)10-14(29)25-13(9-15(30)31)17(32)27-16(19(34)35)11-5-2-1-3-6-11/h1-3,5-6,12-13,16H,4,7-10H2,(H,25,29)(H,26,36)(H,27,32)(H,30,31)(H,34,35)(H4,22,23,24)/t12-,13-,16-/m0/s1
InChIKeyLUEPTHNASZFIAW-XEZPLFJOSA-N
MW505.49 g/mol
LogP-2.14
Rot. Bonds13

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

(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 10839263) has the molecular formula C21H27N7O8 and a molecular weight of 505.49 g/mol. Its IUPAC name is (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID10839263
Molecular FormulaC21H27N7O8
Molecular Weight505.49 g/mol
Exact Mass505.19
IUPAC Name(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C1=O
InChIInChI=1S/C21H27N7O8/c22-20(23)24-8-4-7-12-18(33)28(21(36)26-12)10-14(29)25-13(9-15(30)31)17(32)27-16(19(34)35)11-5-2-1-3-6-11/h1-3,5-6,12-13,16H,4,7-10H2,(H,25,29)(H,26,36)(H,27,32)(H,30,31)(H,34,35)(H4,22,23,24)/t12-,13-,16-/m0/s1
InChIKeyLUEPTHNASZFIAW-XEZPLFJOSA-N
XLogP-2.14
TPSA246.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 5-2.14
H-Bond Donors ≤ 57
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'}

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

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Related Compounds

Argifin
CID 449124
SC-49992
CID 9804438
H-Asp-Arg-Val-Agl-Ile-Phe-Pro-Phe-OH
CID 118719020
Arginyl-glycyl-aspartyl-phenylalanine
CID 3080994
(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
1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456344
1-Benzyl-3-[2-(1-carboxy-nonylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456375
1-Benzyl-3-[2-(1-carboxy-4-methyl-pentylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456384
1-Benzyl-3-[2-(1-carboxy-2-phenyl-ethylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456389
1-Benzyl-3-[2-(1-carboxy-nonylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456394
1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456404
3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(3-phenylpropanoylamino)propanoic acid
CID 44296726

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 10839263) is (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-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-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid is NC(N)=NCCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C1=O.
What is the InChIKey of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is LUEPTHNASZFIAW-XEZPLFJOSA-N. The full InChI is InChI=1S/C21H27N7O8/c22-20(23)24-8-4-7-12-18(33)28(21(36)26-12)10-14(29)25-13(9-15(30)31)17(32)27-16(19(34)35)11-5-2-1-3-6-11/h1-3,5-6,12-13,16H,4,7-10H2,(H,25,29)(H,26,36)(H,27,32)(H,30,31)(H,34,35)(H4,22,23,24)/t12-,13-,16-/m0/s1.
What are the key properties of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 505.49 g/mol, XLogP of -2.14, 13 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-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10839263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).