N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide

C26H37N3O5 — CID 10162340

IUPACN-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
SMILESCNC[C@H](Cc1ccc(O)cc1)NC[C@@H](CC1CCCCC1)NC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C26H37N3O5/c1-27-15-20(11-18-7-9-22(30)10-8-18)28-16-21(12-17-5-3-2-4-6-17)29-26(34)19-13-23(31)25(33)24(32)14-19/h7-10,13-14,17,20-21,27-28,30-33H,2-6,11-12,15-16H2,1H3,(H,29,34)/t20-,21+/m0/s1
InChIKeyOHXYAWXBFNSPKS-LEWJYISDSA-N
MW471.60 g/mol
LogP3.00
Rot. Bonds11

About N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide

N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide (PubChem CID 10162340) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
PubChem CID10162340
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC NameN-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
SMILESCNC[C@H](Cc1ccc(O)cc1)NC[C@@H](CC1CCCCC1)NC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C26H37N3O5/c1-27-15-20(11-18-7-9-22(30)10-8-18)28-16-21(12-17-5-3-2-4-6-17)29-26(34)19-13-23(31)25(33)24(32)14-19/h7-10,13-14,17,20-21,27-28,30-33H,2-6,11-12,15-16H2,1H3,(H,29,34)/t20-,21+/m0/s1
InChIKeyOHXYAWXBFNSPKS-LEWJYISDSA-N
XLogP3.00
TPSA134.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 53.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide (CID 10162340) is N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide is CNC[C@H](Cc1ccc(O)cc1)NC[C@@H](CC1CCCCC1)NC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide?
The InChIKey is OHXYAWXBFNSPKS-LEWJYISDSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-27-15-20(11-18-7-9-22(30)10-8-18)28-16-21(12-17-5-3-2-4-6-17)29-26(34)19-13-23(31)25(33)24(32)14-19/h7-10,13-14,17,20-21,27-28,30-33H,2-6,11-12,15-16H2,1H3,(H,29,34)/t20-,21+/m0/s1.
What are the key properties of N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide?
N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide has a molecular weight of 471.60 g/mol, XLogP of 3.00, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 10162340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).