[(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

C59H102N6O12S — CID 25153941

About [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

[(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (PubChem CID 25153941) has the molecular formula C59H102N6O12S and a molecular weight of 1119.56 g/mol. Its IUPAC name is [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• PubChem CID: 25153941
• Molecular Formula: C59H102N6O12S
• Molecular Weight: 1119.56 g/mol
• Exact Mass: 1118.73
• IUPAC Name: [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CNC(=O)[C@H](COS(=O)(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)c1c[nH]c2ccccc12)[C@@H](C)CC)COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C59H102N6O12S/c1-6-10-13-16-18-20-21-23-24-27-30-37-53(66)63-47(44-75-40-39-48(34-29-26-15-12-8-3)77-55(68)38-31-28-25-22-19-17-14-11-7-2)41-61-58(70)52(45-76-78(72,73)74)64-54(67)43-62-59(71)56(46(5)9-4)65-57(69)50-42-60-51-36-33-32-35-49(50)51/h32-33,35-36,42,46-48,52,56,60H,6-31,34,37-41,43-45H2,1-5H3,(H,61,70)(H,62,71)(H,63,66)(H,64,67)(H,65,69)(H,72,73,74)/t46-,47-,48+,52-,56-/m0/s1
• InChIKey: KCFSZVPUZIKHHL-FELKZKOISA-N
• XLogP: 10.63
• TPSA: 260.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 49
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1119.56
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (CID 25153941) is [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is CCCCCCCCCCCCCC(=O)N[C@@H](CNC(=O)[C@H](COS(=O)(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)c1c[nH]c2ccccc12)[C@@H](C)CC)COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The InChIKey is KCFSZVPUZIKHHL-FELKZKOISA-N. The full InChI is InChI=1S/C59H102N6O12S/c1-6-10-13-16-18-20-21-23-24-27-30-37-53(66)63-47(44-75-40-39-48(34-29-26-15-12-8-3)77-55(68)38-31-28-25-22-19-17-14-11-7-2)41-61-58(70)52(45-76-78(72,73)74)64-54(67)43-62-59(71)56(46(5)9-4)65-57(69)50-42-60-51-36-33-32-35-49(50)51/h32-33,35-36,42,46-48,52,56,60H,6-31,34,37-41,43-45H2,1-5H3,(H,61,70)(H,62,71)(H,63,66)(H,64,67)(H,65,69)(H,72,73,74)/t46-,47-,48+,52-,56-/m0/s1.

What are the key properties of [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

[(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate has a molecular weight of 1119.56 g/mol, XLogP of 10.63, 49 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2S)-3-[[(2S)-2-[[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-sulfooxypropanoyl]amino]-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 25153941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).