[3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C30H36N2O7 — CID 10697629

IUPAC[3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC1=CC(=O)C(C(C)(C)CCOC(=O)[C@H](Cc2cn(C=O)c3ccccc23)NC(=O)OC(C)(C)C)=C(C)C1=O
InChIInChI=1S/C30H36N2O7/c1-18-14-24(34)25(19(2)26(18)35)30(6,7)12-13-38-27(36)22(31-28(37)39-29(3,4)5)15-20-16-32(17-33)23-11-9-8-10-21(20)23/h8-11,14,16-17,22H,12-13,15H2,1-7H3,(H,31,37)/t22-/m0/s1
InChIKeyNAPLNEIJNZNUOS-QFIPXVFZSA-N
MW536.63 g/mol
LogP4.49
Rot. Bonds9

About [3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10697629) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is [3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10697629
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC Name[3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC1=CC(=O)C(C(C)(C)CCOC(=O)[C@H](Cc2cn(C=O)c3ccccc23)NC(=O)OC(C)(C)C)=C(C)C1=O
InChIInChI=1S/C30H36N2O7/c1-18-14-24(34)25(19(2)26(18)35)30(6,7)12-13-38-27(36)22(31-28(37)39-29(3,4)5)15-20-16-32(17-33)23-11-9-8-10-21(20)23/h8-11,14,16-17,22H,12-13,15H2,1-7H3,(H,31,37)/t22-/m0/s1
InChIKeyNAPLNEIJNZNUOS-QFIPXVFZSA-N
XLogP4.49
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

[3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10768745
ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 10668806
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10692585
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 14999562
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamate
CID 14999563
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155933885
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178134933
4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid
CID 140785222

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10697629) is [3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC1=CC(=O)C(C(C)(C)CCOC(=O)[C@H](Cc2cn(C=O)c3ccccc23)NC(=O)OC(C)(C)C)=C(C)C1=O.
What is the InChIKey of [3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NAPLNEIJNZNUOS-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-18-14-24(34)25(19(2)26(18)35)30(6,7)12-13-38-27(36)22(31-28(37)39-29(3,4)5)15-20-16-32(17-33)23-11-9-8-10-21(20)23/h8-11,14,16-17,22H,12-13,15H2,1-7H3,(H,31,37)/t22-/m0/s1.
What are the key properties of [3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 536.63 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10697629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).