2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate

C114H150N16O31 — CID 91041056

About 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate

2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate (PubChem CID 91041056) has the molecular formula C114H150N16O31 and a molecular weight of 2240.53 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate
• PubChem CID: 91041056
• Molecular Formula: C114H150N16O31
• Molecular Weight: 2240.53 g/mol
• Exact Mass: 2239.07
• IUPAC Name: 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate
• SMILES: C=CCOC(=O)C(CCC(=O)OC)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(N)CCCNC(=O)OC(C)(C)C.CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CC(=O)OC)C(=O)NC(C(=O)NCC(=O)O)C(C)OC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC
• InChI: InChI=1S/C76H88N8O14.C38H62N8O17/c1-6-8-9-10-11-12-22-41-64(85)79-61(42-50-45-77-60-40-28-27-35-54(50)60)70(90)80-62(43-65(86)84-76(51-29-16-13-17-30-51,52-31-18-14-19-32-52)53-33-20-15-21-34-53)71(91)81-63(44-67(89)96-5)72(92)82-69(73(93)78-46-66(87)88)49(4)98-74(94)68(48(3)7-2)83-75(95)97-47-59-57-38-25-23-36-55(57)56-37-24-26-39-58(56)59;1-10-16-62-36(56)23(13-14-28(48)59-7)44-35(55)26(20-58-6)43-27(47)19-41-33(53)24(17-29(49)60-8)45-31(51)21(2)42-34(54)25(18-30(50)61-9)46-32(52)22(39)12-11-15-40-37(57)63-38(3,4)5/h13-21,23-40,45,48-49,59,61-63,68-69,77H,6-12,22,41-44,46-47H2,1-5H3,(H,78,93)(H,79,85)(H,80,90)(H,81,91)(H,82,92)(H,83,95)(H,84,86)(H,87,88);10,21-26H,1,11-20,39H2,2-9H3,(H,40,57)(H,41,53)(H,42,54)(H,43,47)(H,44,55)(H,45,51)(H,46,52)
• InChIKey: HCHYSDACRHJIQD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 672.00 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 64
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2240.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate?

The IUPAC name of 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate (CID 91041056) is 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate is C=CCOC(=O)C(CCC(=O)OC)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(N)CCCNC(=O)OC(C)(C)C.CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CC(=O)OC)C(=O)NC(C(=O)NCC(=O)O)C(C)OC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate?

The InChIKey is HCHYSDACRHJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H88N8O14.C38H62N8O17/c1-6-8-9-10-11-12-22-41-64(85)79-61(42-50-45-77-60-40-28-27-35-54(50)60)70(90)80-62(43-65(86)84-76(51-29-16-13-17-30-51,52-31-18-14-19-32-52)53-33-20-15-21-34-53)71(91)81-63(44-67(89)96-5)72(92)82-69(73(93)78-46-66(87)88)49(4)98-74(94)68(48(3)7-2)83-75(95)97-47-59-57-38-25-23-36-55(57)56-37-24-26-39-58(56)59;1-10-16-62-36(56)23(13-14-28(48)59-7)44-35(55)26(20-58-6)43-27(47)19-41-33(53)24(17-29(49)60-8)45-31(51)21(2)42-34(54)25(18-30(50)61-9)46-32(52)22(39)12-11-15-40-37(57)63-38(3,4)5/h13-21,23-40,45,48-49,59,61-63,68-69,77H,6-12,22,41-44,46-47H2,1-5H3,(H,78,93)(H,79,85)(H,80,90)(H,81,91)(H,82,92)(H,83,95)(H,84,86)(H,87,88);10,21-26H,1,11-20,39H2,2-9H3,(H,40,57)(H,41,53)(H,42,54)(H,43,47)(H,44,55)(H,45,51)(H,46,52).

What are the key properties of 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate?

2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate has a molecular weight of 2240.53 g/mol, XLogP of 5.57, 64 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxybutanoyl]amino]acetic acid;5-O-methyl 1-O-prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-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]pentanedioate is sourced from PubChem (CID 91041056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).