1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C36H45F2N3O4 — CID 68607636

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@@H]2c3cc(CC)ccc3C[C@@H]2O)c1
InChIInChI=1S/C36H45F2N3O4/c1-5-10-41(11-6-2)36(45)27-13-22(4)12-26(18-27)35(44)40-31(17-24-14-28(37)20-29(38)15-24)33(43)21-39-34-30-16-23(7-3)8-9-25(30)19-32(34)42/h8-9,12-16,18,20,31-34,39,42-43H,5-7,10-11,17,19,21H2,1-4H3,(H,40,44)/t31-,32-,33+,34+/m0/s1
InChIKeyWPCCRWDBFVGFKE-PSWJWLENSA-N
MW621.77 g/mol
LogP5.05
Rot. Bonds14

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68607636) has the molecular formula C36H45F2N3O4 and a molecular weight of 621.77 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID68607636
Molecular FormulaC36H45F2N3O4
Molecular Weight621.77 g/mol
Exact Mass621.34
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@@H]2c3cc(CC)ccc3C[C@@H]2O)c1
InChIInChI=1S/C36H45F2N3O4/c1-5-10-41(11-6-2)36(45)27-13-22(4)12-26(18-27)35(44)40-31(17-24-14-28(37)20-29(38)15-24)33(43)21-39-34-30-16-23(7-3)8-9-25(30)19-32(34)42/h8-9,12-16,18,20,31-34,39,42-43H,5-7,10-11,17,19,21H2,1-4H3,(H,40,44)/t31-,32-,33+,34+/m0/s1
InChIKeyWPCCRWDBFVGFKE-PSWJWLENSA-N
XLogP5.05
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide 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 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68607636) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@@H]2c3cc(CC)ccc3C[C@@H]2O)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is WPCCRWDBFVGFKE-PSWJWLENSA-N. The full InChI is InChI=1S/C36H45F2N3O4/c1-5-10-41(11-6-2)36(45)27-13-22(4)12-26(18-27)35(44)40-31(17-24-14-28(37)20-29(38)15-24)33(43)21-39-34-30-16-23(7-3)8-9-25(30)19-32(34)42/h8-9,12-16,18,20,31-34,39,42-43H,5-7,10-11,17,19,21H2,1-4H3,(H,40,44)/t31-,32-,33+,34+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 621.77 g/mol, XLogP of 5.05, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R,2S)-6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68607636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).