methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid

C39H45N7O7 — CID 123986684

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2cc(-c3cnc(CC(=O)[C@@H]4CCCN4)nc3)ccc2n1)C(C)C.O=C(O)Cc1ccccc1
InChIInChI=1S/C31H37N7O5.C8H8O2/c1-18(2)28(37-31(42)43-3)30(41)38-13-5-7-24(38)29(40)36-26-11-9-20-14-19(8-10-22(20)35-26)21-16-33-27(34-17-21)15-25(39)23-6-4-12-32-23;9-8(10)6-7-4-2-1-3-5-7/h8-11,14,16-18,23-24,28,32H,4-7,12-13,15H2,1-3H3,(H,37,42)(H,35,36,40);1-5H,6H2,(H,9,10)/t23-,24-,28-;/m0./s1
InChIKeyNGAONKODRZVYHL-QUOVLNBHSA-N
MW723.83 g/mol
LogP4.18
Rot. Bonds11

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid (PubChem CID 123986684) has the molecular formula C39H45N7O7 and a molecular weight of 723.83 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid
PubChem CID123986684
Molecular FormulaC39H45N7O7
Molecular Weight723.83 g/mol
Exact Mass723.34
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2cc(-c3cnc(CC(=O)[C@@H]4CCCN4)nc3)ccc2n1)C(C)C.O=C(O)Cc1ccccc1
InChIInChI=1S/C31H37N7O5.C8H8O2/c1-18(2)28(37-31(42)43-3)30(41)38-13-5-7-24(38)29(40)36-26-11-9-20-14-19(8-10-22(20)35-26)21-16-33-27(34-17-21)15-25(39)23-6-4-12-32-23;9-8(10)6-7-4-2-1-3-5-7/h8-11,14,16-18,23-24,28,32H,4-7,12-13,15H2,1-3H3,(H,37,42)(H,35,36,40);1-5H,6H2,(H,9,10)/t23-,24-,28-;/m0./s1
InChIKeyNGAONKODRZVYHL-QUOVLNBHSA-N
XLogP4.18
TPSA192.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.83
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58316327
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58316297
N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 123427335
methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 76547056
methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 75994228
methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 126543083
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67681893
methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58315885
methyl N-[(2S)-1-[(2R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 85470910
methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58316111
methyl N-[1-[2-[5-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]acridin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 75288503
methyl N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57462051

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid (CID 123986684) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2cc(-c3cnc(CC(=O)[C@@H]4CCCN4)nc3)ccc2n1)C(C)C.O=C(O)Cc1ccccc1.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid?
The InChIKey is NGAONKODRZVYHL-QUOVLNBHSA-N. The full InChI is InChI=1S/C31H37N7O5.C8H8O2/c1-18(2)28(37-31(42)43-3)30(41)38-13-5-7-24(38)29(40)36-26-11-9-20-14-19(8-10-22(20)35-26)21-16-33-27(34-17-21)15-25(39)23-6-4-12-32-23;9-8(10)6-7-4-2-1-3-5-7/h8-11,14,16-18,23-24,28,32H,4-7,12-13,15H2,1-3H3,(H,37,42)(H,35,36,40);1-5H,6H2,(H,9,10)/t23-,24-,28-;/m0./s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid has a molecular weight of 723.83 g/mol, XLogP of 4.18, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid is sourced from PubChem (CID 123986684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).