3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid

C50H72N4O8 — CID 71490094

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C50H72N4O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-44(55)51-40(32-36-34-53(47(59)61-49(2,3)4)42-29-25-23-27-38(36)42)45(56)52-41(46(57)58)33-37-35-54(48(60)62-50(5,6)7)43-30-26-24-28-39(37)43/h23-30,34-35,40-41H,8-22,31-33H2,1-7H3,(H,51,55)(H,52,56)(H,57,58)
InChIKeyREQQGEPQRXGCMW-UHFFFAOYSA-N
MW857.15 g/mol
LogP11.26
Rot. Bonds24

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid (PubChem CID 71490094) has the molecular formula C50H72N4O8 and a molecular weight of 857.15 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
PubChem CID71490094
Molecular FormulaC50H72N4O8
Molecular Weight857.15 g/mol
Exact Mass856.54
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C50H72N4O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-44(55)51-40(32-36-34-53(47(59)61-49(2,3)4)42-29-25-23-27-38(36)42)45(56)52-41(46(57)58)33-37-35-54(48(60)62-50(5,6)7)43-30-26-24-28-39(37)43/h23-30,34-35,40-41H,8-22,31-33H2,1-7H3,(H,51,55)(H,52,56)(H,57,58)
InChIKeyREQQGEPQRXGCMW-UHFFFAOYSA-N
XLogP11.26
TPSA157.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.15
LogP ≤ 511.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 165116982
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
tert-butyl 3-[(2S)-3-(benzylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 10794204
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 23093240
tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 11136202
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
(2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid
CID 139679237
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid (CID 71490094) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid?
The InChIKey is REQQGEPQRXGCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N4O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-44(55)51-40(32-36-34-53(47(59)61-49(2,3)4)42-29-25-23-27-38(36)42)45(56)52-41(46(57)58)33-37-35-54(48(60)62-50(5,6)7)43-30-26-24-28-39(37)43/h23-30,34-35,40-41H,8-22,31-33H2,1-7H3,(H,51,55)(H,52,56)(H,57,58).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid has a molecular weight of 857.15 g/mol, XLogP of 11.26, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 71490094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).