prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate

C113H147N17O29 — CID 59725538

About prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate

prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 59725538) has the molecular formula C113H147N17O29 and a molecular weight of 2207.51 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate
• PubChem CID: 59725538
• Molecular Formula: C113H147N17O29
• Molecular Weight: 2207.51 g/mol
• Exact Mass: 2206.06
• IUPAC Name: prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate
• SMILES: C=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CNC(=O)C(CC(=O)OC)NC(=O)C(C)NC(=O)C(CC(=O)OC)NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)OC)NC(=O)C(NC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCCCCCCCC)C(C)OC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC
• InChI: InChI=1S/C113H147N17O29/c1-15-18-19-20-21-22-32-53-89(132)120-84(58-71-62-115-81-51-38-37-46-75(71)81)103(143)128-97(129-109(149)130-113(72-40-26-23-27-41-72,73-42-28-24-29-43-73)74-44-30-25-31-45-74)106(146)125-87(61-94(137)155-14)102(142)126-96(70(7)158-108(148)95(67(4)17-3)127-111(151)157-65-80-78-49-35-33-47-76(78)77-48-34-36-50-79(77)80)105(145)117-64-90(133)119-82(52-39-56-114-110(150)159-112(8,9)10)100(140)124-86(60-93(136)154-13)101(141)118-69(6)98(138)123-85(59-92(135)153-12)99(139)116-63-91(134)121-88(66-152-11)104(144)122-83(55-54-68(5)131)107(147)156-57-16-2/h16,23-31,33-38,40-51,62,67,69-70,80,82-88,95-97,115H,2,15,17-22,32,39,52-61,63-66H2,1,3-14H3,(H,114,150)(H,116,139)(H,117,145)(H,118,141)(H,119,133)(H,120,132)(H,121,134)(H,122,144)(H,123,138)(H,124,140)(H,125,146)(H,126,142)(H,127,151)(H,128,143)(H2,129,130,149)
• InChIKey: HRFHEESNEHLZKT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 640.58 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 64
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2207.51
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate?

The IUPAC name of prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate (CID 59725538) is prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate.

What is the SMILES notation for prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate?

The canonical SMILES for prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate is C=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CNC(=O)C(CC(=O)OC)NC(=O)C(C)NC(=O)C(CC(=O)OC)NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)OC)NC(=O)C(NC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCCCCCCCC)C(C)OC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC.

What is the InChIKey of prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate?

The InChIKey is HRFHEESNEHLZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H147N17O29/c1-15-18-19-20-21-22-32-53-89(132)120-84(58-71-62-115-81-51-38-37-46-75(71)81)103(143)128-97(129-109(149)130-113(72-40-26-23-27-41-72,73-42-28-24-29-43-73)74-44-30-25-31-45-74)106(146)125-87(61-94(137)155-14)102(142)126-96(70(7)158-108(148)95(67(4)17-3)127-111(151)157-65-80-78-49-35-33-47-76(78)77-48-34-36-50-79(77)80)105(145)117-64-90(133)119-82(52-39-56-114-110(150)159-112(8,9)10)100(140)124-86(60-93(136)154-13)101(141)118-69(6)98(138)123-85(59-92(135)153-12)99(139)116-63-91(134)121-88(66-152-11)104(144)122-83(55-54-68(5)131)107(147)156-57-16-2/h16,23-31,33-38,40-51,62,67,69-70,80,82-88,95-97,115H,2,15,17-22,32,39,52-61,63-66H2,1,3-14H3,(H,114,150)(H,116,139)(H,117,145)(H,118,141)(H,119,133)(H,120,132)(H,121,134)(H,122,144)(H,123,138)(H,124,140)(H,125,146)(H,126,142)(H,127,151)(H,128,143)(H2,129,130,149).

What are the key properties of prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate?

prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 2207.51 g/mol, XLogP of 5.82, 64 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-2-(tritylcarbamoylamino)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 59725538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).