(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C30H33N3O7 — CID 166626145

IUPAC(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C30H33N3O7/c1-19-23(10-6-11-24(19)22-8-4-3-5-9-22)18-40-27-14-13-21(16-26(27)33(38)39)17-32-15-7-12-25(32)29(35)31-28(20(2)34)30(36)37/h3-6,8-11,13-14,16,20,25,28,34H,7,12,15,17-18H2,1-2H3,(H,31,35)(H,36,37)/t20-,25+,28+/m1/s1
InChIKeyWRHYSJSCSMATNJ-PRRYLYCMSA-N
MW547.61 g/mol
LogP4.06
Rot. Bonds11

About (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 166626145) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID166626145
Molecular FormulaC30H33N3O7
Molecular Weight547.61 g/mol
Exact Mass547.23
IUPAC Name(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C30H33N3O7/c1-19-23(10-6-11-24(19)22-8-4-3-5-9-22)18-40-27-14-13-21(16-26(27)33(38)39)17-32-15-7-12-25(32)29(35)31-28(20(2)34)30(36)37/h3-6,8-11,13-14,16,20,25,28,34H,7,12,15,17-18H2,1-2H3,(H,31,35)(H,36,37)/t20-,25+,28+/m1/s1
InChIKeyWRHYSJSCSMATNJ-PRRYLYCMSA-N
XLogP4.06
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 166626145) is (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid is Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is WRHYSJSCSMATNJ-PRRYLYCMSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-19-23(10-6-11-24(19)22-8-4-3-5-9-22)18-40-27-14-13-21(16-26(27)33(38)39)17-32-15-7-12-25(32)29(35)31-28(20(2)34)30(36)37/h3-6,8-11,13-14,16,20,25,28,34H,7,12,15,17-18H2,1-2H3,(H,31,35)(H,36,37)/t20-,25+,28+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 547.61 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 166626145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).