6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate

C52H92N12O11 — CID 160896264

About 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate

6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate (PubChem CID 160896264) has the molecular formula C52H92N12O11 and a molecular weight of 1061.38 g/mol. Its IUPAC name is 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate
• PubChem CID: 160896264
• Molecular Formula: C52H92N12O11
• Molecular Weight: 1061.38 g/mol
• Exact Mass: 1060.70
• IUPAC Name: 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate
• SMILES: COC(=O)NCCC(=O)N(CC(=O)NCCCCC(C(N)=O)C1CC1)CC(=O)NCCCCC(C(N)=O)C1CC1.NCCC(=O)N(CC(=O)NCCCCC(CN)C1CC1)CC(=O)NCCCCC(C(N)=O)C1CC1
• InChI: InChI=1S/C27H46N6O7.C25H46N6O4/c1-40-27(39)32-15-12-24(36)33(16-22(34)30-13-4-2-6-20(25(28)37)18-8-9-18)17-23(35)31-14-5-3-7-21(26(29)38)19-10-11-19;26-12-11-24(34)31(16-22(32)29-13-3-1-5-20(15-27)18-7-8-18)17-23(33)30-14-4-2-6-21(25(28)35)19-9-10-19/h18-21H,2-17H2,1H3,(H2,28,37)(H2,29,38)(H,30,34)(H,31,35)(H,32,39);18-21H,1-17,26-27H2,(H2,28,35)(H,29,32)(H,30,33)
• InChIKey: SOXJMWFSABAAFQ-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 376.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 41
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.38
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate?

The IUPAC name of 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate (CID 160896264) is 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate.

What is the SMILES notation for 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate?

The canonical SMILES for 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)N(CC(=O)NCCCCC(C(N)=O)C1CC1)CC(=O)NCCCCC(C(N)=O)C1CC1.NCCC(=O)N(CC(=O)NCCCCC(CN)C1CC1)CC(=O)NCCCCC(C(N)=O)C1CC1.

What is the InChIKey of 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate?

The InChIKey is SOXJMWFSABAAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N6O7.C25H46N6O4/c1-40-27(39)32-15-12-24(36)33(16-22(34)30-13-4-2-6-20(25(28)37)18-8-9-18)17-23(35)31-14-5-3-7-21(26(29)38)19-10-11-19;26-12-11-24(34)31(16-22(32)29-13-3-1-5-20(15-27)18-7-8-18)17-23(33)30-14-4-2-6-21(25(28)35)19-9-10-19/h18-21H,2-17H2,1H3,(H2,28,37)(H2,29,38)(H,30,34)(H,31,35)(H,32,39);18-21H,1-17,26-27H2,(H2,28,35)(H,29,32)(H,30,33).

What are the key properties of 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate?

6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 1061.38 g/mol, XLogP of 0.39, 41 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[2-[(6-amino-5-cyclopropylhexyl)amino]-2-oxoethyl]-(3-aminopropanoyl)amino]acetyl]amino]-2-cyclopropylhexanamide;methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 160896264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).