(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

C36H46N4O5 — CID 140858583

IUPAC(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccccc2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C36H46N4O5/c1-36(2,3)29-30(38-22-25-21-24(17-18-27(25)44-6)23-13-8-7-9-14-23)31(26-15-12-19-37-33(26)39(4)5)40(32(29)35(42)43)34(41)28-16-10-11-20-45-28/h7-9,12-15,17-19,21,28-32,38H,10-11,16,20,22H2,1-6H3,(H,42,43)/t28-,29-,30-,31-,32-/m0/s1
InChIKeyDHPPULSZEYHWPH-XDIGFQIYSA-N
MW614.79 g/mol
LogP5.55
Rot. Bonds9

About (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140858583) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID140858583
Molecular FormulaC36H46N4O5
Molecular Weight614.79 g/mol
Exact Mass614.35
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccccc2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C36H46N4O5/c1-36(2,3)29-30(38-22-25-21-24(17-18-27(25)44-6)23-13-8-7-9-14-23)31(26-15-12-19-37-33(26)39(4)5)40(32(29)35(42)43)34(41)28-16-10-11-20-45-28/h7-9,12-15,17-19,21,28-32,38H,10-11,16,20,22H2,1-6H3,(H,42,43)/t28-,29-,30-,31-,32-/m0/s1
InChIKeyDHPPULSZEYHWPH-XDIGFQIYSA-N
XLogP5.55
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]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-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140858583) is (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1ccc(-c2ccccc2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1cccnc1N(C)C.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DHPPULSZEYHWPH-XDIGFQIYSA-N. The full InChI is InChI=1S/C36H46N4O5/c1-36(2,3)29-30(38-22-25-21-24(17-18-27(25)44-6)23-13-8-7-9-14-23)31(26-15-12-19-37-33(26)39(4)5)40(32(29)35(42)43)34(41)28-16-10-11-20-45-28/h7-9,12-15,17-19,21,28-32,38H,10-11,16,20,22H2,1-6H3,(H,42,43)/t28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 614.79 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).