(3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

C32H46N4O7 — CID 70872282

IUPAC(3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)O)C2)ccc1-c1ccccc1OC
InChIInChI=1S/C32H46N4O7/c1-23(2)20-36(25-19-24(21-34(22-25)32(39)40)30(37)33-14-17-43-18-15-33)31(38)28-12-11-27(35(28)13-7-8-16-41-3)26-9-5-6-10-29(26)42-4/h5-6,9-12,23-25H,7-8,13-22H2,1-4H3,(H,39,40)/t24-,25+/m1/s1
InChIKeyHDJKCWSTZDYMGE-RPBOFIJWSA-N
MW598.74 g/mol
LogP3.92
Rot. Bonds12

About (3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

(3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (PubChem CID 70872282) has the molecular formula C32H46N4O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is (3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
PubChem CID70872282
Molecular FormulaC32H46N4O7
Molecular Weight598.74 g/mol
Exact Mass598.34
IUPAC Name(3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)O)C2)ccc1-c1ccccc1OC
InChIInChI=1S/C32H46N4O7/c1-23(2)20-36(25-19-24(21-34(22-25)32(39)40)30(37)33-14-17-43-18-15-33)31(38)28-12-11-27(35(28)13-7-8-16-41-3)26-9-5-6-10-29(26)42-4/h5-6,9-12,23-25H,7-8,13-22H2,1-4H3,(H,39,40)/t24-,25+/m1/s1
InChIKeyHDJKCWSTZDYMGE-RPBOFIJWSA-N
XLogP3.92
TPSA113.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (CID 70872282) is (3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)O)C2)ccc1-c1ccccc1OC.
What is the InChIKey of (3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The InChIKey is HDJKCWSTZDYMGE-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H46N4O7/c1-23(2)20-36(25-19-24(21-34(22-25)32(39)40)30(37)33-14-17-43-18-15-33)31(38)28-12-11-27(35(28)13-7-8-16-41-3)26-9-5-6-10-29(26)42-4/h5-6,9-12,23-25H,7-8,13-22H2,1-4H3,(H,39,40)/t24-,25+/m1/s1.
What are the key properties of (3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
(3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 598.74 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 70872282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).