4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C28H51N11O8 — CID 18378066

About 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 18378066) has the molecular formula C28H51N11O8 and a molecular weight of 669.78 g/mol. Its IUPAC name is 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 18378066
• Molecular Formula: C28H51N11O8
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.39
• IUPAC Name: 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C28H51N11O8/c1-3-15(2)21(38-23(43)19-9-6-14-39(19)25(45)16(29)10-11-20(40)41)24(44)36-17(7-4-12-34-27(30)31)22(42)37-18(26(46)47)8-5-13-35-28(32)33/h15-19,21H,3-14,29H2,1-2H3,(H,36,44)(H,37,42)(H,38,43)(H,40,41)(H,46,47)(H4,30,31,34)(H4,32,33,35)
• InChIKey: XHIOLLPODWXGNK-UHFFFAOYSA-N
• XLogP: -3.14
• TPSA: 337.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 18378066) is 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is XHIOLLPODWXGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N11O8/c1-3-15(2)21(38-23(43)19-9-6-14-39(19)25(45)16(29)10-11-20(40)41)24(44)36-17(7-4-12-34-27(30)31)22(42)37-18(26(46)47)8-5-13-35-28(32)33/h15-19,21H,3-14,29H2,1-2H3,(H,36,44)(H,37,42)(H,38,43)(H,40,41)(H,46,47)(H4,30,31,34)(H4,32,33,35).

What are the key properties of 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 669.78 g/mol, XLogP of -3.14, 21 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 18378066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).