2-[(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 68608056

IUPAC2-[(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(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@@H]1c2cc(CC)ccc2C[C@@H]1O
InChIInChI=1S/C36H44F2N4O5/c1-4-9-42(10-5-2)36(47)29-16-23(34(39)45)15-28(35(40)46)32(29)27(14-21-11-24(37)18-25(38)12-21)31(44)19-41-33-26-13-20(6-3)7-8-22(26)17-30(33)43/h7-8,11-13,15-16,18,27,30-31,33,41,43-44H,4-6,9-10,14,17,19H2,1-3H3,(H2,39,45)(H2,40,46)/t27-,30+,31+,33-/m1/s1
InChIKeyVOTVEVLMQYRRJT-AAQLLRDBSA-N
MW650.77 g/mol
LogP3.92
Rot. Bonds15

About 2-[(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

2-[(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 68608056) has the molecular formula C36H44F2N4O5 and a molecular weight of 650.77 g/mol. Its IUPAC name is 2-[(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 Name2-[(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 CID68608056
Molecular FormulaC36H44F2N4O5
Molecular Weight650.77 g/mol
Exact Mass650.33
IUPAC Name2-[(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(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@@H]1c2cc(CC)ccc2C[C@@H]1O
InChIInChI=1S/C36H44F2N4O5/c1-4-9-42(10-5-2)36(47)29-16-23(34(39)45)15-28(35(40)46)32(29)27(14-21-11-24(37)18-25(38)12-21)31(44)19-41-33-26-13-20(6-3)7-8-22(26)17-30(33)43/h7-8,11-13,15-16,18,27,30-31,33,41,43-44H,4-6,9-10,14,17,19H2,1-3H3,(H2,39,45)(H2,40,46)/t27-,30+,31+,33-/m1/s1
InChIKeyVOTVEVLMQYRRJT-AAQLLRDBSA-N
XLogP3.92
TPSA158.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.77
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[(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 2-[(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 2-[(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 68608056) is 2-[(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 2-[(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 2-[(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(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@@H]1c2cc(CC)ccc2C[C@@H]1O.
What is the InChIKey of 2-[(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 VOTVEVLMQYRRJT-AAQLLRDBSA-N. The full InChI is InChI=1S/C36H44F2N4O5/c1-4-9-42(10-5-2)36(47)29-16-23(34(39)45)15-28(35(40)46)32(29)27(14-21-11-24(37)18-25(38)12-21)31(44)19-41-33-26-13-20(6-3)7-8-22(26)17-30(33)43/h7-8,11-13,15-16,18,27,30-31,33,41,43-44H,4-6,9-10,14,17,19H2,1-3H3,(H2,39,45)(H2,40,46)/t27-,30+,31+,33-/m1/s1.
What are the key properties of 2-[(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?
2-[(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 3.92, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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 68608056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).