16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid

C41H71BrN6O12 — CID 175185092

About 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid

16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid (PubChem CID 175185092) has the molecular formula C41H71BrN6O12 and a molecular weight of 919.95 g/mol. Its IUPAC name is 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid
• PubChem CID: 175185092
• Molecular Formula: C41H71BrN6O12
• Molecular Weight: 919.95 g/mol
• Exact Mass: 918.43
• IUPAC Name: 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid
• SMILES: CC(N)(NC(=O)COCCNC(=O)COCCNC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)CBr
• InChI: InChI=1S/C41H71BrN6O12/c1-41(43,33(49)26-42)48-37(53)29-60-25-23-45-36(52)28-59-24-22-44-35(51)21-20-32(40(57)58)47-39(56)31-18-16-30(17-19-31)27-46-34(50)14-12-10-8-6-4-2-3-5-7-9-11-13-15-38(54)55/h30-32H,2-29,43H2,1H3,(H,44,51)(H,45,52)(H,46,50)(H,47,56)(H,48,53)(H,54,55)(H,57,58)/t30?,31?,32-,41?/m0/s1
• InChIKey: DVTSWEXJBNVDRI-YORLROGFSA-N
• XLogP: 2.83
• TPSA: 281.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.95
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid (CID 175185092) is 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid is CC(N)(NC(=O)COCCNC(=O)COCCNC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)CBr.

What is the InChIKey of 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid?

The InChIKey is DVTSWEXJBNVDRI-YORLROGFSA-N. The full InChI is InChI=1S/C41H71BrN6O12/c1-41(43,33(49)26-42)48-37(53)29-60-25-23-45-36(52)28-59-24-22-44-35(51)21-20-32(40(57)58)47-39(56)31-18-16-30(17-19-31)27-46-34(50)14-12-10-8-6-4-2-3-5-7-9-11-13-15-38(54)55/h30-32H,2-29,43H2,1H3,(H,44,51)(H,45,52)(H,46,50)(H,47,56)(H,48,53)(H,54,55)(H,57,58)/t30?,31?,32-,41?/m0/s1.

What are the key properties of 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid?

16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid has a molecular weight of 919.95 g/mol, XLogP of 2.83, 36 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid is sourced from PubChem (CID 175185092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).