[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C35H38ClN3O7 — CID 121473579

IUPAC[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(C3CC3)cc21
InChIInChI=1S/C35H38ClN3O7/c1-19(2)31(38-34(43)46-35(3,4)5)33(42)45-18-39-16-27(25-11-9-21(14-28(25)39)20-6-7-20)29(40)17-44-30-15-22-8-10-24(36)12-23(22)13-26(30)32(37)41/h8-16,19-20,31H,6-7,17-18H2,1-5H3,(H2,37,41)(H,38,43)/t31-/m0/s1
InChIKeyVAWBNTBQIPJMLW-HKBQPEDESA-N
MW648.16 g/mol
LogP6.74
Rot. Bonds11

About [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 121473579) has the molecular formula C35H38ClN3O7 and a molecular weight of 648.16 g/mol. Its IUPAC name is [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID121473579
Molecular FormulaC35H38ClN3O7
Molecular Weight648.16 g/mol
Exact Mass647.24
IUPAC Name[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(C3CC3)cc21
InChIInChI=1S/C35H38ClN3O7/c1-19(2)31(38-34(43)46-35(3,4)5)33(42)45-18-39-16-27(25-11-9-21(14-28(25)39)20-6-7-20)29(40)17-44-30-15-22-8-10-24(36)12-23(22)13-26(30)32(37)41/h8-16,19-20,31H,6-7,17-18H2,1-5H3,(H2,37,41)(H,38,43)/t31-/m0/s1
InChIKeyVAWBNTBQIPJMLW-HKBQPEDESA-N
XLogP6.74
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.16
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 121475358
7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473716
7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121475070
7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473736
3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide
CID 145117737
7-chloro-3-[2-oxo-2-(6-propan-2-yl-1-propylindol-3-yl)ethoxy]naphthalene-2-carboxamide
CID 145117768
2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane
CID 145117730
7-chloro-3-[2-[1-[2-(dimethylamino)ethyl]-6-fluoroindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473606
7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 145118004
7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473420
7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121475368
7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 145117996

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 121473579) is [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(C3CC3)cc21.
What is the InChIKey of [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is VAWBNTBQIPJMLW-HKBQPEDESA-N. The full InChI is InChI=1S/C35H38ClN3O7/c1-19(2)31(38-34(43)46-35(3,4)5)33(42)45-18-39-16-27(25-11-9-21(14-28(25)39)20-6-7-20)29(40)17-44-30-15-22-8-10-24(36)12-23(22)13-26(30)32(37)41/h8-16,19-20,31H,6-7,17-18H2,1-5H3,(H2,37,41)(H,38,43)/t31-/m0/s1.
What are the key properties of [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 648.16 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 121473579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).