4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid

C32H38N4O6 — CID 126654200

IUPAC4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid
SMILESCCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)O)cc3)cnc2N)ccc1C
InChIInChI=1S/C32H38N4O6/c1-6-21-13-20(8-7-19(21)2)18-41-27-17-36(31(40)42-32(3,4)5)16-26(27)35-29(37)25-14-24(15-34-28(25)33)22-9-11-23(12-10-22)30(38)39/h7-15,26-27H,6,16-18H2,1-5H3,(H2,33,34)(H,35,37)(H,38,39)/t26-,27-/m0/s1
InChIKeyUEHIGLXWCDTXFT-SVBPBHIXSA-N
MW574.68 g/mol
LogP4.83
Rot. Bonds8

About 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid

4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid (PubChem CID 126654200) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid
PubChem CID126654200
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Name4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid
SMILESCCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)O)cc3)cnc2N)ccc1C
InChIInChI=1S/C32H38N4O6/c1-6-21-13-20(8-7-19(21)2)18-41-27-17-36(31(40)42-32(3,4)5)16-26(27)35-29(37)25-14-24(15-34-28(25)33)22-9-11-23(12-10-22)30(38)39/h7-15,26-27H,6,16-18H2,1-5H3,(H2,33,34)(H,35,37)(H,38,39)/t26-,27-/m0/s1
InChIKeyUEHIGLXWCDTXFT-SVBPBHIXSA-N
XLogP4.83
TPSA144.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid (CID 126654200) is 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid is CCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)O)cc3)cnc2N)ccc1C.
What is the InChIKey of 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid?
The InChIKey is UEHIGLXWCDTXFT-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-6-21-13-20(8-7-19(21)2)18-41-27-17-36(31(40)42-32(3,4)5)16-26(27)35-29(37)25-14-24(15-34-28(25)33)22-9-11-23(12-10-22)30(38)39/h7-15,26-27H,6,16-18H2,1-5H3,(H2,33,34)(H,35,37)(H,38,39)/t26-,27-/m0/s1.
What are the key properties of 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid?
4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid has a molecular weight of 574.68 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 126654200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).