(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide

C35H47N5O7S — CID 71005449

IUPAC(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide
SMILESCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)N(C)CCO4)CN1C(=O)C[C@@H](C)CC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H47N5O7S/c1-5-7-8-9-23-20-35(23,34(43)38-48(44,45)25-10-11-25)37-32(42)29-19-24(21-40(29)30(41)18-22(3)6-2)47-33-27-12-13-28-31(26(27)14-15-36-33)46-17-16-39(28)4/h8-9,12-15,22-25,29H,5-7,10-11,16-21H2,1-4H3,(H,37,42)(H,38,43)/b9-8-/t22-,23+,24+,29-,35+/m0/s1
InChIKeyVMXDTUSIRAERSK-WFOFUTRYSA-N
MW681.86 g/mol
LogP3.69
Rot. Bonds13

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 71005449) has the molecular formula C35H47N5O7S and a molecular weight of 681.86 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide
PubChem CID71005449
Molecular FormulaC35H47N5O7S
Molecular Weight681.86 g/mol
Exact Mass681.32
IUPAC Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide
SMILESCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)N(C)CCO4)CN1C(=O)C[C@@H](C)CC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H47N5O7S/c1-5-7-8-9-23-20-35(23,34(43)38-48(44,45)25-10-11-25)37-32(42)29-19-24(21-40(29)30(41)18-22(3)6-2)47-33-27-12-13-28-31(26(27)14-15-36-33)46-17-16-39(28)4/h8-9,12-15,22-25,29H,5-7,10-11,16-21H2,1-4H3,(H,37,42)(H,38,43)/b9-8-/t22-,23+,24+,29-,35+/m0/s1
InChIKeyVMXDTUSIRAERSK-WFOFUTRYSA-N
XLogP3.69
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.86
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(1,2-dihydrofuro[3,2-f]isoquinolin-6-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593831
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 68613134
[(2R)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-cyclopentylcarbamate
CID 58691004
(2S,4R)-N-[(1R,2R)-1-(2-cyclopropylsulfonylacetyl)-2-ethylcyclopropyl]-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 58558906
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 70300449
hexyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595418
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595647

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide (CID 71005449) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide is CCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)N(C)CCO4)CN1C(=O)C[C@@H](C)CC)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VMXDTUSIRAERSK-WFOFUTRYSA-N. The full InChI is InChI=1S/C35H47N5O7S/c1-5-7-8-9-23-20-35(23,34(43)38-48(44,45)25-10-11-25)37-32(42)29-19-24(21-40(29)30(41)18-22(3)6-2)47-33-27-12-13-28-31(26(27)14-15-36-33)46-17-16-39(28)4/h8-9,12-15,22-25,29H,5-7,10-11,16-21H2,1-4H3,(H,37,42)(H,38,43)/b9-8-/t22-,23+,24+,29-,35+/m0/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 681.86 g/mol, XLogP of 3.69, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71005449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).