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

C25H27N5O8 — CID 10554094

IUPAC(3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
SMILESNCCC[C@@H]1NC(=O)N(c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)c2)C1=O
InChIInChI=1S/C25H27N5O8/c26-11-5-10-17-23(35)30(25(38)28-17)16-9-4-8-15(12-16)21(33)27-18(13-19(31)32)22(34)29-20(24(36)37)14-6-2-1-3-7-14/h1-4,6-9,12,17-18,20H,5,10-11,13,26H2,(H,27,33)(H,28,38)(H,29,34)(H,31,32)(H,36,37)/t17-,18-,20-/m0/s1
InChIKeyFFNDOEZFOUSLRK-BJLQDIEVSA-N
MW525.52 g/mol
LogP0.37
Rot. Bonds12

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

(3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 10554094) has the molecular formula C25H27N5O8 and a molecular weight of 525.52 g/mol. Its IUPAC name is (3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID10554094
Molecular FormulaC25H27N5O8
Molecular Weight525.52 g/mol
Exact Mass525.19
IUPAC Name(3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
SMILESNCCC[C@@H]1NC(=O)N(c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)c2)C1=O
InChIInChI=1S/C25H27N5O8/c26-11-5-10-17-23(35)30(25(38)28-17)16-9-4-8-15(12-16)21(33)27-18(13-19(31)32)22(34)29-20(24(36)37)14-6-2-1-3-7-14/h1-4,6-9,12,17-18,20H,5,10-11,13,26H2,(H,27,33)(H,28,38)(H,29,34)(H,31,32)(H,36,37)/t17-,18-,20-/m0/s1
InChIKeyFFNDOEZFOUSLRK-BJLQDIEVSA-N
XLogP0.37
TPSA208.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 50.37
H-Bond Donors ≤ 56
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-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (CID 10554094) is (3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is NCCC[C@@H]1NC(=O)N(c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)c2)C1=O.
What is the InChIKey of (3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is FFNDOEZFOUSLRK-BJLQDIEVSA-N. The full InChI is InChI=1S/C25H27N5O8/c26-11-5-10-17-23(35)30(25(38)28-17)16-9-4-8-15(12-16)21(33)27-18(13-19(31)32)22(34)29-20(24(36)37)14-6-2-1-3-7-14/h1-4,6-9,12,17-18,20H,5,10-11,13,26H2,(H,27,33)(H,28,38)(H,29,34)(H,31,32)(H,36,37)/t17-,18-,20-/m0/s1.
What are the key properties of (3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
(3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 525.52 g/mol, XLogP of 0.37, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10554094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).