[3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate

C65H125N5O10S — CID 130377628

About [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate

[3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate (PubChem CID 130377628) has the molecular formula C65H125N5O10S and a molecular weight of 1168.81 g/mol. Its IUPAC name is [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate.

Molecular Properties

• Compound Name: [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate
• PubChem CID: 130377628
• Molecular Formula: C65H125N5O10S
• Molecular Weight: 1168.81 g/mol
• Exact Mass: 1167.91
• IUPAC Name: [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate
• SMILES: CCCCCCCCCCCCCC(C)C(=O)OCC(CSCC(N)C(=O)N[C@@H](CO)C(=O)NC(CO)C(=O)NCCCCC(C(N)=O)C(C(C(C)C)C(C)C)C(C(C)C)C(C)C)OC(=O)C(C)CCCCCCCCCCCCC
• InChI: InChI=1S/C65H125N5O10S/c1-13-15-17-19-21-23-25-27-29-31-33-37-50(11)64(77)79-43-52(80-65(78)51(12)38-34-32-30-28-26-24-22-20-18-16-14-2)44-81-45-54(66)61(74)69-56(42-72)63(76)70-55(41-71)62(75)68-40-36-35-39-53(60(67)73)59(57(46(3)4)47(5)6)58(48(7)8)49(9)10/h46-59,71-72H,13-45,66H2,1-12H3,(H2,67,73)(H,68,75)(H,69,74)(H,70,76)/t50?,51?,52?,53?,54?,55?,56-/m0/s1
• InChIKey: WLIAYUHPFQMREE-JPOIHUDQSA-N
• XLogP: 11.99
• TPSA: 249.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 53
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.81
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate?

The IUPAC name of [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate (CID 130377628) is [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate.

What is the SMILES notation for [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate?

The canonical SMILES for [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate is CCCCCCCCCCCCCC(C)C(=O)OCC(CSCC(N)C(=O)N[C@@H](CO)C(=O)NC(CO)C(=O)NCCCCC(C(N)=O)C(C(C(C)C)C(C)C)C(C(C)C)C(C)C)OC(=O)C(C)CCCCCCCCCCCCC.

What is the InChIKey of [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate?

The InChIKey is WLIAYUHPFQMREE-JPOIHUDQSA-N. The full InChI is InChI=1S/C65H125N5O10S/c1-13-15-17-19-21-23-25-27-29-31-33-37-50(11)64(77)79-43-52(80-65(78)51(12)38-34-32-30-28-26-24-22-20-18-16-14-2)44-81-45-54(66)61(74)69-56(42-72)63(76)70-55(41-71)62(75)68-40-36-35-39-53(60(67)73)59(57(46(3)4)47(5)6)58(48(7)8)49(9)10/h46-59,71-72H,13-45,66H2,1-12H3,(H2,67,73)(H,68,75)(H,69,74)(H,70,76)/t50?,51?,52?,53?,54?,55?,56-/m0/s1.

What are the key properties of [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate?

[3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate has a molecular weight of 1168.81 g/mol, XLogP of 11.99, 53 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-amino-3-[[(2S)-1-[[1-[[5-carbamoyl-6-(2,4-dimethylpentan-3-yl)-8-methyl-7-propan-2-ylnonyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate is sourced from PubChem (CID 130377628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).