2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide

C34H36F2N4O4 — CID 57487616

IUPAC2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccccc2C(=O)Nc2ccc(OC)nc2)c1
InChIInChI=1S/C34H36F2N4O4/c1-3-22-7-6-8-23(13-22)19-37-21-31(41)30(16-24-14-26(35)18-27(36)15-24)40-32(42)17-25-9-4-5-10-29(25)34(43)39-28-11-12-33(44-2)38-20-28/h4-15,18,20,30-31,37,41H,3,16-17,19,21H2,1-2H3,(H,39,43)(H,40,42)/t30-,31-/m0/s1
InChIKeyUABITRJHURIQDA-CONSDPRKSA-N
MW602.68 g/mol
LogP4.60
Rot. Bonds14

About 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide

2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide (PubChem CID 57487616) has the molecular formula C34H36F2N4O4 and a molecular weight of 602.68 g/mol. Its IUPAC name is 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide
PubChem CID57487616
Molecular FormulaC34H36F2N4O4
Molecular Weight602.68 g/mol
Exact Mass602.27
IUPAC Name2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccccc2C(=O)Nc2ccc(OC)nc2)c1
InChIInChI=1S/C34H36F2N4O4/c1-3-22-7-6-8-23(13-22)19-37-21-31(41)30(16-24-14-26(35)18-27(36)15-24)40-32(42)17-25-9-4-5-10-29(25)34(43)39-28-11-12-33(44-2)38-20-28/h4-15,18,20,30-31,37,41H,3,16-17,19,21H2,1-2H3,(H,39,43)(H,40,42)/t30-,31-/m0/s1
InChIKeyUABITRJHURIQDA-CONSDPRKSA-N
XLogP4.60
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide 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 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide?
The IUPAC name of 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide (CID 57487616) is 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide.
What is the SMILES notation for 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide?
The canonical SMILES for 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccccc2C(=O)Nc2ccc(OC)nc2)c1.
What is the InChIKey of 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide?
The InChIKey is UABITRJHURIQDA-CONSDPRKSA-N. The full InChI is InChI=1S/C34H36F2N4O4/c1-3-22-7-6-8-23(13-22)19-37-21-31(41)30(16-24-14-26(35)18-27(36)15-24)40-32(42)17-25-9-4-5-10-29(25)34(43)39-28-11-12-33(44-2)38-20-28/h4-15,18,20,30-31,37,41H,3,16-17,19,21H2,1-2H3,(H,39,43)(H,40,42)/t30-,31-/m0/s1.
What are the key properties of 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide?
2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide has a molecular weight of 602.68 g/mol, XLogP of 4.60, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-N-(6-methoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 57487616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).