(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C36H47N3O5 — CID 140858176

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](C)c2ccccc2)[C@H]1c1cccnc1OC
InChIInChI=1S/C36H47N3O5/c1-22(23-14-11-10-12-15-23)33(40)39-30(26-16-13-19-37-32(26)44-9)29(28(36(5,6)7)31(39)34(41)42)38-21-24-20-25(35(2,3)4)17-18-27(24)43-8/h10-20,22,28-31,38H,21H2,1-9H3,(H,41,42)/t22-,28+,29+,30+,31+/m1/s1
InChIKeySMTMROWVTHYDNL-OITLVIEGSA-N
MW601.79 g/mol
LogP6.36
Rot. Bonds9

About (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 140858176) has the molecular formula C36H47N3O5 and a molecular weight of 601.79 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID140858176
Molecular FormulaC36H47N3O5
Molecular Weight601.79 g/mol
Exact Mass601.35
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](C)c2ccccc2)[C@H]1c1cccnc1OC
InChIInChI=1S/C36H47N3O5/c1-22(23-14-11-10-12-15-23)33(40)39-30(26-16-13-19-37-32(26)44-9)29(28(36(5,6)7)31(39)34(41)42)38-21-24-20-25(35(2,3)4)17-18-27(24)43-8/h10-20,22,28-31,38H,21H2,1-9H3,(H,41,42)/t22-,28+,29+,30+,31+/m1/s1
InChIKeySMTMROWVTHYDNL-OITLVIEGSA-N
XLogP6.36
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 140858176) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](C)c2ccccc2)[C@H]1c1cccnc1OC.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SMTMROWVTHYDNL-OITLVIEGSA-N. The full InChI is InChI=1S/C36H47N3O5/c1-22(23-14-11-10-12-15-23)33(40)39-30(26-16-13-19-37-32(26)44-9)29(28(36(5,6)7)31(39)34(41)42)38-21-24-20-25(35(2,3)4)17-18-27(24)43-8/h10-20,22,28-31,38H,21H2,1-9H3,(H,41,42)/t22-,28+,29+,30+,31+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 601.79 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).