methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

C29H41N3O6 — CID 142133387

IUPACmethyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)N(CCC(=O)OC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O6/c1-19(2)16-23(31-28(36)38-29(3,4)5)27(35)32(15-14-25(33)37-7)24(26(34)30-6)18-20-12-13-21-10-8-9-11-22(21)17-20/h8-13,17,19,23-24H,14-16,18H2,1-7H3,(H,30,34)(H,31,36)/t23?,24-/m0/s1
InChIKeyGVTYNQLZHLYHDC-CGAIIQECSA-N
MW527.66 g/mol
LogP3.83
Rot. Bonds11

About methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 142133387) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
PubChem CID142133387
Molecular FormulaC29H41N3O6
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Namemethyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)N(CCC(=O)OC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O6/c1-19(2)16-23(31-28(36)38-29(3,4)5)27(35)32(15-14-25(33)37-7)24(26(34)30-6)18-20-12-13-21-10-8-9-11-22(21)17-20/h8-13,17,19,23-24H,14-16,18H2,1-7H3,(H,30,34)(H,31,36)/t23?,24-/m0/s1
InChIKeyGVTYNQLZHLYHDC-CGAIIQECSA-N
XLogP3.83
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 70068091
tert-butyl N-[(2R)-1-(diethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 11624892
tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048151
tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate
CID 18045616
tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047071
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047671
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044881
tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
CID 18047611
tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
CID 18047626
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-phenylacetyl]amino]acetate
CID 18047587
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate
CID 18049012
methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18047167

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 142133387) is methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is CNC(=O)[C@H](Cc1ccc2ccccc2c1)N(CCC(=O)OC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The InChIKey is GVTYNQLZHLYHDC-CGAIIQECSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-19(2)16-23(31-28(36)38-29(3,4)5)27(35)32(15-14-25(33)37-7)24(26(34)30-6)18-20-12-13-21-10-8-9-11-22(21)17-20/h8-13,17,19,23-24H,14-16,18H2,1-7H3,(H,30,34)(H,31,36)/t23?,24-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 527.66 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 142133387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).