(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

C32H46N4O5 — CID 140858929

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C32H46N4O5/c1-19(2)41-31(39)36-27(23-13-10-16-33-29(23)35(6)7)26(25(32(3,4)5)28(36)30(37)38)34-18-22-17-21(20-11-9-12-20)14-15-24(22)40-8/h10,13-17,19-20,25-28,34H,9,11-12,18H2,1-8H3,(H,37,38)/t25-,26-,27-,28-/m0/s1
InChIKeyVDUBXTWGINXRRE-LJWNLINESA-N
MW566.74 g/mol
LogP5.60
Rot. Bonds9

About (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 140858929) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID140858929
Molecular FormulaC32H46N4O5
Molecular Weight566.74 g/mol
Exact Mass566.35
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C32H46N4O5/c1-19(2)41-31(39)36-27(23-13-10-16-33-29(23)35(6)7)26(25(32(3,4)5)28(36)30(37)38)34-18-22-17-21(20-11-9-12-20)14-15-24(22)40-8/h10,13-17,19-20,25-28,34H,9,11-12,18H2,1-8H3,(H,37,38)/t25-,26-,27-,28-/m0/s1
InChIKeyVDUBXTWGINXRRE-LJWNLINESA-N
XLogP5.60
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-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-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (CID 140858929) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is COc1ccc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1cccnc1N(C)C.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is VDUBXTWGINXRRE-LJWNLINESA-N. The full InChI is InChI=1S/C32H46N4O5/c1-19(2)41-31(39)36-27(23-13-10-16-33-29(23)35(6)7)26(25(32(3,4)5)28(36)30(37)38)34-18-22-17-21(20-11-9-12-20)14-15-24(22)40-8/h10,13-17,19-20,25-28,34H,9,11-12,18H2,1-8H3,(H,37,38)/t25-,26-,27-,28-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 566.74 g/mol, XLogP of 5.60, 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-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).