(2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid

C25H27N7O8 — CID 70092213

About (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid

(2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid (PubChem CID 70092213) has the molecular formula C25H27N7O8 and a molecular weight of 553.53 g/mol. Its IUPAC name is (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid
• PubChem CID: 70092213
• Molecular Formula: C25H27N7O8
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.19
• IUPAC Name: (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid
• SMILES: CC(=O)[C@@](C(=O)O)(N1C(=O)N[C@](C)(c2ccc(N=C(N)N)cc2)C1=O)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1
• InChI: InChI=1S/C25H27N7O8/c1-13(33)25(21(38)39,31(16-6-4-3-5-7-16)19(36)17(26)12-18(34)35)32-20(37)24(2,30-23(32)40)14-8-10-15(11-9-14)29-22(27)28/h3-11,17H,12,26H2,1-2H3,(H,30,40)(H,34,35)(H,38,39)(H4,27,28,29)/t17-,24+,25-/m0/s1
• InChIKey: XXSRLUMUOOYZQJ-AJHZIAPWSA-N
• XLogP: -0.44
• TPSA: 251.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid?

The IUPAC name of (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid (CID 70092213) is (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid.

What is the SMILES notation for (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid?

The canonical SMILES for (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid is CC(=O)[C@@](C(=O)O)(N1C(=O)N[C@](C)(c2ccc(N=C(N)N)cc2)C1=O)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1.

What is the InChIKey of (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid?

The InChIKey is XXSRLUMUOOYZQJ-AJHZIAPWSA-N. The full InChI is InChI=1S/C25H27N7O8/c1-13(33)25(21(38)39,31(16-6-4-3-5-7-16)19(36)17(26)12-18(34)35)32-20(37)24(2,30-23(32)40)14-8-10-15(11-9-14)29-22(27)28/h3-11,17H,12,26H2,1-2H3,(H,30,40)(H,34,35)(H,38,39)(H4,27,28,29)/t17-,24+,25-/m0/s1.

What are the key properties of (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid?

(2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid has a molecular weight of 553.53 g/mol, XLogP of -0.44, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid is sourced from PubChem (CID 70092213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).