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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C36H44F2N4O5 — CID 21085261

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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)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/C36H44F2N4O5/c1-4-9-42(10-5-2)36(47)26-16-24(34(39)45)15-25(17-26)35(46)41-30(14-22-11-27(37)19-28(38)12-22)32(44)20-40-33-29-13-21(6-3)7-8-23(29)18-31(33)43/h7-8,11-13,15-17,19,30-33,40,43-44H,4-6,9-10,14,18,20H2,1-3H3,(H2,39,45)(H,41,46)/t30-,31-,32+,33+/m0/s1
InChIKeyZPBXSHYBDQGXNV-UYEZAFAQSA-N
MW650.77 g/mol
LogP3.84
Rot. Bonds15

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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 21085261) has the molecular formula C36H44F2N4O5 and a molecular weight of 650.77 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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
PubChem CID21085261
Molecular FormulaC36H44F2N4O5
Molecular Weight650.77 g/mol
Exact Mass650.33
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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)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/C36H44F2N4O5/c1-4-9-42(10-5-2)36(47)26-16-24(34(39)45)15-25(17-26)35(46)41-30(14-22-11-27(37)19-28(38)12-22)32(44)20-40-33-29-13-21(6-3)7-8-23(29)18-31(33)43/h7-8,11-13,15-17,19,30-33,40,43-44H,4-6,9-10,14,18,20H2,1-3H3,(H2,39,45)(H,41,46)/t30-,31-,32+,33+/m0/s1
InChIKeyZPBXSHYBDQGXNV-UYEZAFAQSA-N
XLogP3.84
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.77
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide with MolForge

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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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 21085261) 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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.
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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The InChIKey is ZPBXSHYBDQGXNV-UYEZAFAQSA-N. The full InChI is InChI=1S/C36H44F2N4O5/c1-4-9-42(10-5-2)36(47)26-16-24(34(39)45)15-25(17-26)35(46)41-30(14-22-11-27(37)19-28(38)12-22)32(44)20-40-33-29-13-21(6-3)7-8-23(29)18-31(33)43/h7-8,11-13,15-17,19,30-33,40,43-44H,4-6,9-10,14,18,20H2,1-3H3,(H2,39,45)(H,41,46)/t30-,31-,32+,33+/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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 650.77 g/mol, XLogP of 3.84, 15 rotatable bonds, 5 hydrogen bond donors, and 6 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]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 21085261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).