(3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid

C94H159N10O29PS2 — CID 59141386

About (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid

(3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid (PubChem CID 59141386) has the molecular formula C94H159N10O29PS2 and a molecular weight of 1988.46 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 59141386
• Molecular Formula: C94H159N10O29PS2
• Molecular Weight: 1988.46 g/mol
• Exact Mass: 1987.05
• IUPAC Name: (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCS(=O)(=O)CCCS(=O)(=O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)CNC(=O)CCC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC)Cc1c[nH]c2ccccc12)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C94H159N10O29PS2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-41-89(114)130-69-78(133-90(115)42-30-28-26-24-22-20-18-16-14-12-10-8-5-2)70-132-134(120,121)131-54-50-98-85(109)46-62-136(124,125)60-36-59-135(122,123)61-45-84(108)97-48-52-126-55-58-129-72-87(111)99-49-53-127-56-57-128-71-86(110)96-47-34-33-37-74(91(95)116)64-77(106)68-101-83(107)44-43-76(105)67-102-93(118)82-40-35-51-104(82)94(119)81(65-88(112)113)103-92(117)73(6-3)63-75-66-100-80-39-32-31-38-79(75)80/h31-32,38-39,66,73-74,78,81-82,100H,4-30,33-37,40-65,67-72H2,1-3H3,(H2,95,116)(H,96,110)(H,97,108)(H,98,109)(H,99,111)(H,101,107)(H,102,118)(H,103,117)(H,112,113)(H,120,121)/t73-,74+,78+,81-,82-/m0/s1
• InChIKey: VOAOAENQFAOAFE-XVCKQUBZSA-N
• XLogP: 8.58
• TPSA: 567.89 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 88
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1988.46
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid (CID 59141386) is (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCS(=O)(=O)CCCS(=O)(=O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)CNC(=O)CCC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC)Cc1c[nH]c2ccccc12)C(N)=O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid?

The InChIKey is VOAOAENQFAOAFE-XVCKQUBZSA-N. The full InChI is InChI=1S/C94H159N10O29PS2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-41-89(114)130-69-78(133-90(115)42-30-28-26-24-22-20-18-16-14-12-10-8-5-2)70-132-134(120,121)131-54-50-98-85(109)46-62-136(124,125)60-36-59-135(122,123)61-45-84(108)97-48-52-126-55-58-129-72-87(111)99-49-53-127-56-57-128-71-86(110)96-47-34-33-37-74(91(95)116)64-77(106)68-101-83(107)44-43-76(105)67-102-93(118)82-40-35-51-104(82)94(119)81(65-88(112)113)103-92(117)73(6-3)63-75-66-100-80-39-32-31-38-79(75)80/h31-32,38-39,66,73-74,78,81-82,100H,4-30,33-37,40-65,67-72H2,1-3H3,(H2,95,116)(H,96,110)(H,97,108)(H,98,109)(H,99,111)(H,101,107)(H,102,118)(H,103,117)(H,112,113)(H,120,121)/t73-,74+,78+,81-,82-/m0/s1.

What are the key properties of (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1988.46 g/mol, XLogP of 8.58, 88 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59141386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).