N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

C24H38F3N5O4 — CID 66768099

IUPACN-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCC(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIInChI=1S/C24H38F3N5O4/c1-6-7-20(33)19(12-28-11-14(2)3)31-21(34)13-29-22(35)17-10-16(24(25,26)27)8-9-18(17)32-23(36)30-15(4)5/h8-10,14-15,19-20,28,33H,6-7,11-13H2,1-5H3,(H,29,35)(H,31,34)(H2,30,32,36)/t19-,20-/m0/s1
InChIKeyOKIJQELRSBSEJX-PMACEKPBSA-N
MW517.59 g/mol
LogP2.86
Rot. Bonds13

About N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 66768099) has the molecular formula C24H38F3N5O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
PubChem CID66768099
Molecular FormulaC24H38F3N5O4
Molecular Weight517.59 g/mol
Exact Mass517.29
IUPAC NameN-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCC(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIInChI=1S/C24H38F3N5O4/c1-6-7-20(33)19(12-28-11-14(2)3)31-21(34)13-29-22(35)17-10-16(24(25,26)27)8-9-18(17)32-23(36)30-15(4)5/h8-10,14-15,19-20,28,33H,6-7,11-13H2,1-5H3,(H,29,35)(H,31,34)(H2,30,32,36)/t19-,20-/m0/s1
InChIKeyOKIJQELRSBSEJX-PMACEKPBSA-N
XLogP2.86
TPSA131.59 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 66768099) is N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is CCC[C@H](O)[C@H](CNCC(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C.
What is the InChIKey of N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is OKIJQELRSBSEJX-PMACEKPBSA-N. The full InChI is InChI=1S/C24H38F3N5O4/c1-6-7-20(33)19(12-28-11-14(2)3)31-21(34)13-29-22(35)17-10-16(24(25,26)27)8-9-18(17)32-23(36)30-15(4)5/h8-10,14-15,19-20,28,33H,6-7,11-13H2,1-5H3,(H,29,35)(H,31,34)(H2,30,32,36)/t19-,20-/m0/s1.
What are the key properties of N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 517.59 g/mol, XLogP of 2.86, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66768099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).