(3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

C33H48F2N6O6 — CID 67322063

IUPAC(3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)O)C2C(C)(C)C)nnn1-c1cccc(F)c1F
InChIInChI=1S/C33H48F2N6O6/c1-21(2)19-39(26-18-22(30(42)38-13-16-47-17-14-38)20-40(32(44)45)29(26)33(3,4)5)31(43)28-25(11-7-8-15-46-6)41(37-36-28)24-12-9-10-23(34)27(24)35/h9-10,12,21-22,26,29H,7-8,11,13-20H2,1-6H3,(H,44,45)/t22-,26+,29?/m1/s1
InChIKeyBBVPJHWRCMWELR-MNBGZWDDSA-N
MW662.78 g/mol
LogP4.25
Rot. Bonds11

About (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

(3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (PubChem CID 67322063) has the molecular formula C33H48F2N6O6 and a molecular weight of 662.78 g/mol. Its IUPAC name is (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
PubChem CID67322063
Molecular FormulaC33H48F2N6O6
Molecular Weight662.78 g/mol
Exact Mass662.36
IUPAC Name(3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)O)C2C(C)(C)C)nnn1-c1cccc(F)c1F
InChIInChI=1S/C33H48F2N6O6/c1-21(2)19-39(26-18-22(30(42)38-13-16-47-17-14-38)20-40(32(44)45)29(26)33(3,4)5)31(43)28-25(11-7-8-15-46-6)41(37-36-28)24-12-9-10-23(34)27(24)35/h9-10,12,21-22,26,29H,7-8,11,13-20H2,1-6H3,(H,44,45)/t22-,26+,29?/m1/s1
InChIKeyBBVPJHWRCMWELR-MNBGZWDDSA-N
XLogP4.25
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (CID 67322063) is (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)O)C2C(C)(C)C)nnn1-c1cccc(F)c1F.
What is the InChIKey of (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The InChIKey is BBVPJHWRCMWELR-MNBGZWDDSA-N. The full InChI is InChI=1S/C33H48F2N6O6/c1-21(2)19-39(26-18-22(30(42)38-13-16-47-17-14-38)20-40(32(44)45)29(26)33(3,4)5)31(43)28-25(11-7-8-15-46-6)41(37-36-28)24-12-9-10-23(34)27(24)35/h9-10,12,21-22,26,29H,7-8,11,13-20H2,1-6H3,(H,44,45)/t22-,26+,29?/m1/s1.
What are the key properties of (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
(3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 662.78 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67322063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).