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

C50H88N12O14 — CID 159349215

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

methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate (PubChem CID 159349215) has the molecular formula C50H88N12O14 and a molecular weight of 1081.32 g/mol. Its IUPAC name is methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate
• PubChem CID: 159349215
• Molecular Formula: C50H88N12O14
• Molecular Weight: 1081.32 g/mol
• Exact Mass: 1080.65
• IUPAC Name: methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-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.COC(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C)C(N)=O
• InChI: InChI=1S/C27H46N6O7.C23H42N6O7/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;1-16(21(24)33)8-4-6-11-26-18(30)14-29(20(32)10-13-28-23(35)36-3)15-19(31)27-12-7-5-9-17(2)22(25)34/h18-21H,2-17H2,1H3,(H2,28,37)(H2,29,38)(H,30,34)(H,31,35)(H,32,39);16-17H,4-15H2,1-3H3,(H2,24,33)(H2,25,34)(H,26,30)(H,27,31)(H,28,35)
• InChIKey: LHCQTJCSZLWVQD-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 406.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.32
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate (CID 159349215) is methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate.

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

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

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

The InChIKey is LHCQTJCSZLWVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N6O7.C23H42N6O7/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;1-16(21(24)33)8-4-6-11-26-18(30)14-29(20(32)10-13-28-23(35)36-3)15-19(31)27-12-7-5-9-17(2)22(25)34/h18-21H,2-17H2,1H3,(H2,28,37)(H2,29,38)(H,30,34)(H,31,35)(H,32,39);16-17H,4-15H2,1-3H3,(H2,24,33)(H2,25,34)(H,26,30)(H,27,31)(H,28,35).

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

methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 1081.32 g/mol, XLogP of -0.47, 40 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 159349215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).