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

C39H43N7O6 — CID 58315816

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1)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)43-33-18-14-27-22-26(13-16-29(27)41-33)28-15-17-32(40-23-28)42-36(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,40,42,48)(H,41,43,49)/t30-,31-,35-/m0/s1
InChIKeyOGAWGICTZNLRGS-WQDXIGEJSA-N
MW705.82 g/mol
LogP4.78
Rot. Bonds10

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58315816) 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-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID58315816
Molecular FormulaC39H43N7O6
Molecular Weight705.82 g/mol
Exact Mass705.33
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1)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)43-33-18-14-27-22-26(13-16-29(27)41-33)28-15-17-32(40-23-28)42-36(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,40,42,48)(H,41,43,49)/t30-,31-,35-/m0/s1
InChIKeyOGAWGICTZNLRGS-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-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58315816) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is OGAWGICTZNLRGS-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)43-33-18-14-27-22-26(13-16-29(27)41-33)28-15-17-32(40-23-28)42-36(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,40,42,48)(H,41,43,49)/t30-,31-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]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-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58315816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).