6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide

C35H66N14O9 — CID 172572014

About 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide

6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide (PubChem CID 172572014) has the molecular formula C35H66N14O9 and a molecular weight of 827.00 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide
• PubChem CID: 172572014
• Molecular Formula: C35H66N14O9
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.51
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide
• SMILES: CC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(N)CC=O
• InChI: InChI=1S/C35H66N14O9/c1-22(51)24(9-2-5-14-36)46-28(52)19-43-32(56)25(10-3-6-15-37)47-29(53)20-44-33(57)26(12-8-17-42-35(40)41)48-30(54)21-45-34(58)27(11-4-7-16-38)49-31(55)23(39)13-18-50/h18,23-27H,2-17,19-21,36-39H2,1H3,(H,43,56)(H,44,57)(H,45,58)(H,46,52)(H,47,53)(H,48,54)(H,49,55)(H4,40,41,42)
• InChIKey: ARJNNORGVFLXJS-UHFFFAOYSA-N
• XLogP: -5.78
• TPSA: 406.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	-5.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide (CID 172572014) is 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide is CC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(N)CC=O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide?

The InChIKey is ARJNNORGVFLXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N14O9/c1-22(51)24(9-2-5-14-36)46-28(52)19-43-32(56)25(10-3-6-15-37)47-29(53)20-44-33(57)26(12-8-17-42-35(40)41)48-30(54)21-45-34(58)27(11-4-7-16-38)49-31(55)23(39)13-18-50/h18,23-27H,2-17,19-21,36-39H2,1H3,(H,43,56)(H,44,57)(H,45,58)(H,46,52)(H,47,53)(H,48,54)(H,49,55)(H4,40,41,42).

What are the key properties of 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide?

6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide has a molecular weight of 827.00 g/mol, XLogP of -5.78, 33 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 172572014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).