(2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide

C29H33N3O5 — CID 156807421

IUPAC(2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@@H](C)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C29H33N3O5/c1-20(18-33)30-29(34)26-12-7-15-31(26)17-22-13-14-28(27(16-22)32(35)36)37-19-24-10-6-11-25(21(24)2)23-8-4-3-5-9-23/h3-6,8-11,13-14,16,20,26,33H,7,12,15,17-19H2,1-2H3,(H,30,34)/t20-,26-/m0/s1
InChIKeyGOEZAHXJCPHTIL-FNZWTVRRSA-N
MW503.60 g/mol
LogP4.61
Rot. Bonds10

About (2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156807421) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID156807421
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name(2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@@H](C)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C29H33N3O5/c1-20(18-33)30-29(34)26-12-7-15-31(26)17-22-13-14-28(27(16-22)32(35)36)37-19-24-10-6-11-25(21(24)2)23-8-4-3-5-9-23/h3-6,8-11,13-14,16,20,26,33H,7,12,15,17-19H2,1-2H3,(H,30,34)/t20-,26-/m0/s1
InChIKeyGOEZAHXJCPHTIL-FNZWTVRRSA-N
XLogP4.61
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide (CID 156807421) is (2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide is Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@@H](C)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GOEZAHXJCPHTIL-FNZWTVRRSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-20(18-33)30-29(34)26-12-7-15-31(26)17-22-13-14-28(27(16-22)32(35)36)37-19-24-10-6-11-25(21(24)2)23-8-4-3-5-9-23/h3-6,8-11,13-14,16,20,26,33H,7,12,15,17-19H2,1-2H3,(H,30,34)/t20-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-hydroxypropan-2-yl]-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156807421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).