1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid

C32H38N4O5 — CID 68729447

IUPAC1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1cncc(CNc2ccc(CC[C@H](C)NC(=O)c3cccc(C(=O)N4CCCC4C(=O)O)c3)cc2O)c1
InChIInChI=1S/C32H38N4O5/c1-20(2)26-14-23(17-33-19-26)18-34-27-12-11-22(15-29(27)37)10-9-21(3)35-30(38)24-6-4-7-25(16-24)31(39)36-13-5-8-28(36)32(40)41/h4,6-7,11-12,14-17,19-21,28,34,37H,5,8-10,13,18H2,1-3H3,(H,35,38)(H,40,41)/t21-,28?/m0/s1
InChIKeyBCFSDLVIIRXUIP-QDLLFRBVSA-N
MW558.68 g/mol
LogP4.96
Rot. Bonds11

About 1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid

1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68729447) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID68729447
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC Name1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1cncc(CNc2ccc(CC[C@H](C)NC(=O)c3cccc(C(=O)N4CCCC4C(=O)O)c3)cc2O)c1
InChIInChI=1S/C32H38N4O5/c1-20(2)26-14-23(17-33-19-26)18-34-27-12-11-22(15-29(27)37)10-9-21(3)35-30(38)24-6-4-7-25(16-24)31(39)36-13-5-8-28(36)32(40)41/h4,6-7,11-12,14-17,19-21,28,34,37H,5,8-10,13,18H2,1-3H3,(H,35,38)(H,40,41)/t21-,28?/m0/s1
InChIKeyBCFSDLVIIRXUIP-QDLLFRBVSA-N
XLogP4.96
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 68729447) is 1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid is CC(C)c1cncc(CNc2ccc(CC[C@H](C)NC(=O)c3cccc(C(=O)N4CCCC4C(=O)O)c3)cc2O)c1.
What is the InChIKey of 1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BCFSDLVIIRXUIP-QDLLFRBVSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-20(2)26-14-23(17-33-19-26)18-34-27-12-11-22(15-29(27)37)10-9-21(3)35-30(38)24-6-4-7-25(16-24)31(39)36-13-5-8-28(36)32(40)41/h4,6-7,11-12,14-17,19-21,28,34,37H,5,8-10,13,18H2,1-3H3,(H,35,38)(H,40,41)/t21-,28?/m0/s1.
What are the key properties of 1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid?
1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 558.68 g/mol, XLogP of 4.96, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68729447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).