5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C37H64N12O12 — CID 18378092

About 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18378092) has the molecular formula C37H64N12O12 and a molecular weight of 868.99 g/mol. Its IUPAC name is 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18378092
• Molecular Formula: C37H64N12O12
• Molecular Weight: 868.99 g/mol
• Exact Mass: 868.48
• IUPAC Name: 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C37H64N12O12/c1-6-19(4)29(34(58)45-22(11-12-28(52)53)32(56)47-24(36(60)61)16-26(39)50)48-30(54)20(5)44-27(51)17-43-31(55)23(15-18(2)3)46-33(57)25-10-8-14-49(25)35(59)21(38)9-7-13-42-37(40)41/h18-25,29H,6-17,38H2,1-5H3,(H2,39,50)(H,43,55)(H,44,51)(H,45,58)(H,46,57)(H,47,56)(H,48,54)(H,52,53)(H,60,61)(H4,40,41,42)
• InChIKey: IQKUNVVBGXFNJU-UHFFFAOYSA-N
• XLogP: -4.16
• TPSA: 403.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.99
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18378092) is 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is IQKUNVVBGXFNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N12O12/c1-6-19(4)29(34(58)45-22(11-12-28(52)53)32(56)47-24(36(60)61)16-26(39)50)48-30(54)20(5)44-27(51)17-43-31(55)23(15-18(2)3)46-33(57)25-10-8-14-49(25)35(59)21(38)9-7-13-42-37(40)41/h18-25,29H,6-17,38H2,1-5H3,(H2,39,50)(H,43,55)(H,44,51)(H,45,58)(H,46,57)(H,47,56)(H,48,54)(H,52,53)(H,60,61)(H4,40,41,42).

What are the key properties of 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 868.99 g/mol, XLogP of -4.16, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18378092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).