(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid

C17H26N6O8 — CID 75204232

About (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid

(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid (PubChem CID 75204232) has the molecular formula C17H26N6O8 and a molecular weight of 442.43 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
• PubChem CID: 75204232
• Molecular Formula: C17H26N6O8
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.18
• IUPAC Name: (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
• SMILES: NCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CC(=O)N([C@@H](CCCN=C(N)N)C(=O)O)C1=O
• InChI: InChI=1S/C17H26N6O8/c18-7-11(24)22-9(3-4-13(26)27)14(28)8-6-12(25)23(15(8)29)10(16(30)31)2-1-5-21-17(19)20/h8-10H,1-7,18H2,(H,22,24)(H,26,27)(H,30,31)(H4,19,20,21)/t8-,9+,10+/m1/s1
• InChIKey: FMBBSTPHOHLOOF-UTLUCORTSA-N
• XLogP: -3.25
• TPSA: 248.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid (CID 75204232) is (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid is NCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CC(=O)N([C@@H](CCCN=C(N)N)C(=O)O)C1=O.

What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?

The InChIKey is FMBBSTPHOHLOOF-UTLUCORTSA-N. The full InChI is InChI=1S/C17H26N6O8/c18-7-11(24)22-9(3-4-13(26)27)14(28)8-6-12(25)23(15(8)29)10(16(30)31)2-1-5-21-17(19)20/h8-10H,1-7,18H2,(H,22,24)(H,26,27)(H,30,31)(H4,19,20,21)/t8-,9+,10+/m1/s1.

What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?

(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid has a molecular weight of 442.43 g/mol, XLogP of -3.25, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 75204232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).