(2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide

C30H39N3O6 — CID 506789

IUPAC(2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(OC)c1ccccc1)C(C)C
InChIInChI=1S/C30H39N3O6/c1-5-23(18-34)31-28(35)25-16-24(39-19-21-12-8-6-9-13-21)17-33(25)30(37)26(20(2)3)32-29(36)27(38-4)22-14-10-7-11-15-22/h6-15,18,20,23-27H,5,16-17,19H2,1-4H3,(H,31,35)(H,32,36)/t23-,24+,25-,26-,27?/m0/s1
InChIKeyNLLSGVUCVOHLFE-OPYWFVRGSA-N
MW537.66 g/mol
LogP2.79
Rot. Bonds13

About (2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 506789) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID506789
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Name(2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(OC)c1ccccc1)C(C)C
InChIInChI=1S/C30H39N3O6/c1-5-23(18-34)31-28(35)25-16-24(39-19-21-12-8-6-9-13-21)17-33(25)30(37)26(20(2)3)32-29(36)27(38-4)22-14-10-7-11-15-22/h6-15,18,20,23-27H,5,16-17,19H2,1-4H3,(H,31,35)(H,32,36)/t23-,24+,25-,26-,27?/m0/s1
InChIKeyNLLSGVUCVOHLFE-OPYWFVRGSA-N
XLogP2.79
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 506789) is (2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide is CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(OC)c1ccccc1)C(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is NLLSGVUCVOHLFE-OPYWFVRGSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-5-23(18-34)31-28(35)25-16-24(39-19-21-12-8-6-9-13-21)17-33(25)30(37)26(20(2)3)32-29(36)27(38-4)22-14-10-7-11-15-22/h6-15,18,20,23-27H,5,16-17,19H2,1-4H3,(H,31,35)(H,32,36)/t23-,24+,25-,26-,27?/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 2.79, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(2-methoxy-2-phenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 506789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).