2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide

C34H48N2O4 — CID 45268566

IUPAC2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide
SMILESO=C(CC1CCCCC1)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1
InChIInChI=1S/C34H48N2O4/c37-31(23-27-17-9-3-10-18-27)35-29(21-25-13-5-1-6-14-25)33(39)34(40)30(22-26-15-7-2-8-16-26)36-32(38)24-28-19-11-4-12-20-28/h1-2,5-8,13-16,27-30,33-34,39-40H,3-4,9-12,17-24H2,(H,35,37)(H,36,38)/t29-,30-,33+,34+/m0/s1
InChIKeyUEAOAICLIHDGOO-XITCCLNHSA-N
MW548.77 g/mol
LogP5.10
Rot. Bonds13

About 2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide

2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide (PubChem CID 45268566) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is 2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide
PubChem CID45268566
Molecular FormulaC34H48N2O4
Molecular Weight548.77 g/mol
Exact Mass548.36
IUPAC Name2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide
SMILESO=C(CC1CCCCC1)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1
InChIInChI=1S/C34H48N2O4/c37-31(23-27-17-9-3-10-18-27)35-29(21-25-13-5-1-6-14-25)33(39)34(40)30(22-26-15-7-2-8-16-26)36-32(38)24-28-19-11-4-12-20-28/h1-2,5-8,13-16,27-30,33-34,39-40H,3-4,9-12,17-24H2,(H,35,37)(H,36,38)/t29-,30-,33+,34+/m0/s1
InChIKeyUEAOAICLIHDGOO-XITCCLNHSA-N
XLogP5.10
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide (CID 45268566) is 2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide is O=C(CC1CCCCC1)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1.
What is the InChIKey of 2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide?
The InChIKey is UEAOAICLIHDGOO-XITCCLNHSA-N. The full InChI is InChI=1S/C34H48N2O4/c37-31(23-27-17-9-3-10-18-27)35-29(21-25-13-5-1-6-14-25)33(39)34(40)30(22-26-15-7-2-8-16-26)36-32(38)24-28-19-11-4-12-20-28/h1-2,5-8,13-16,27-30,33-34,39-40H,3-4,9-12,17-24H2,(H,35,37)(H,36,38)/t29-,30-,33+,34+/m0/s1.
What are the key properties of 2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide?
2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide has a molecular weight of 548.77 g/mol, XLogP of 5.10, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[(2S,3R,4R,5S)-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]acetamide is sourced from PubChem (CID 45268566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).