N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide

C26H28N2O5 — CID 6723334

IUPACN-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)NC1CCCCCCC1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H28N2O5/c29-15-22(26(33)27-17-8-4-2-1-3-5-9-17)28-25(32)16-12-13-20-21(14-16)24(31)19-11-7-6-10-18(19)23(20)30/h6-7,10-14,17,22,29H,1-5,8-9,15H2,(H,27,33)(H,28,32)/t22-/m0/s1
InChIKeyNQUOAGDTZWBURB-QFIPXVFZSA-N
MW448.52 g/mol
LogP2.78
Rot. Bonds5

About N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide

N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide (PubChem CID 6723334) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
PubChem CID6723334
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC NameN-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)NC1CCCCCCC1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H28N2O5/c29-15-22(26(33)27-17-8-4-2-1-3-5-9-17)28-25(32)16-12-13-20-21(14-16)24(31)19-11-7-6-10-18(19)23(20)30/h6-7,10-14,17,22,29H,1-5,8-9,15H2,(H,27,33)(H,28,32)/t22-/m0/s1
InChIKeyNQUOAGDTZWBURB-QFIPXVFZSA-N
XLogP2.78
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 6723604
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 6723761
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 6722885
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
(2S)-N-cyclooctyl-3-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 6724215
N-[1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]quinoxaline-2-carboxamide
CID 4051543
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
N-cyclopentyl-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 3602543
(2S)-N-cyclopentyl-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 6667454
N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
CID 4174611
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9209241

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide (CID 6723334) is N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide is O=C(N[C@@H](CO)C(=O)NC1CCCCCCC1)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is NQUOAGDTZWBURB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N2O5/c29-15-22(26(33)27-17-8-4-2-1-3-5-9-17)28-25(32)16-12-13-20-21(14-16)24(31)19-11-7-6-10-18(19)23(20)30/h6-7,10-14,17,22,29H,1-5,8-9,15H2,(H,27,33)(H,28,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 6723334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).