methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C39H43N7O6 — CID 58315996

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc3nc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)ccc3c2)cn1)C(C)C
InChIInChI=1S/C39H43N7O6/c1-24(2)35(44-39(51)52-3)38(50)46-20-8-12-31(46)37(49)42-32-17-15-28(23-40-32)26-13-16-29-27(22-26)14-18-33(41-29)43-36(48)30-11-7-19-45(30)34(47)21-25-9-5-4-6-10-25/h4-6,9-10,13-18,22-24,30-31,35H,7-8,11-12,19-21H2,1-3H3,(H,44,51)(H,40,42,49)(H,41,43,48)/t30-,31-,35-/m0/s1
InChIKeyAXNKXLWKNUSXKS-WQDXIGEJSA-N
MW705.82 g/mol
LogP4.78
Rot. Bonds10

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58315996) has the molecular formula C39H43N7O6 and a molecular weight of 705.82 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID58315996
Molecular FormulaC39H43N7O6
Molecular Weight705.82 g/mol
Exact Mass705.33
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc3nc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)ccc3c2)cn1)C(C)C
InChIInChI=1S/C39H43N7O6/c1-24(2)35(44-39(51)52-3)38(50)46-20-8-12-31(46)37(49)42-32-17-15-28(23-40-32)26-13-16-29-27(22-26)14-18-33(41-29)43-36(48)30-11-7-19-45(30)34(47)21-25-9-5-4-6-10-25/h4-6,9-10,13-18,22-24,30-31,35H,7-8,11-12,19-21H2,1-3H3,(H,44,51)(H,40,42,49)(H,41,43,48)/t30-,31-,35-/m0/s1
InChIKeyAXNKXLWKNUSXKS-WQDXIGEJSA-N
XLogP4.78
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.82
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506654
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[4-(7-methyl-[1,8]naphthyridin-4-yl)-butylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44380236
N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2,2-dimethyl-N-[[(2S)-2'-oxospiro[1,3-dihydrocyclopenta[b]quinoline-2,3'-1H-pyrrolo[2,3-b]pyridine]-7-yl]methyl]propanamide
CID 52941862
(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-2-methyl-N-(pyrazin-2-ylmethyl)propanamide
CID 53465989
5-methyl-1-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]-5-phenyl-3-propan-2-ylimidazolidine-2,4-dione
CID 46179076
(3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
CID 86766513
tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10962743
tert-butyl N-[(2S)-1-[[(4aS,5R)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10973734
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[3-(7-methyl-[1,8]naphthyridin-4-yl)-propylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44380146
3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 53465918
((cis)-4-(8-(6-Methylpyridin-3-yl)quinazolin-2-ylamino)cyclohexyl)(pyrrolidin-1-yl)methanone
CID 54587179
(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide
CID 71520689

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58315996) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc3nc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)ccc3c2)cn1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is AXNKXLWKNUSXKS-WQDXIGEJSA-N. The full InChI is InChI=1S/C39H43N7O6/c1-24(2)35(44-39(51)52-3)38(50)46-20-8-12-31(46)37(49)42-32-17-15-28(23-40-32)26-13-16-29-27(22-26)14-18-33(41-29)43-36(48)30-11-7-19-45(30)34(47)21-25-9-5-4-6-10-25/h4-6,9-10,13-18,22-24,30-31,35H,7-8,11-12,19-21H2,1-3H3,(H,44,51)(H,40,42,49)(H,41,43,48)/t30-,31-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 705.82 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58315996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).