(2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide

C29H29N3O3 — CID 11757964

IUPAC(2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide
SMILESN[C@H](Cc1ccccc1)C(=O)NC1CCC(Nc2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C29H29N3O3/c30-24(17-18-7-2-1-3-8-18)29(35)32-20-15-13-19(14-16-20)31-25-12-6-11-23-26(25)28(34)22-10-5-4-9-21(22)27(23)33/h1-12,19-20,24,31H,13-17,30H2,(H,32,35)/t19?,20?,24-/m1/s1
InChIKeyPXATYVGBUYJBBH-ZSHKSDETSA-N
MW467.57 g/mol
LogP3.87
Rot. Bonds6

About (2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide

(2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide (PubChem CID 11757964) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide
PubChem CID11757964
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name(2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide
SMILESN[C@H](Cc1ccccc1)C(=O)NC1CCC(Nc2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C29H29N3O3/c30-24(17-18-7-2-1-3-8-18)29(35)32-20-15-13-19(14-16-20)31-25-12-6-11-23-26(25)28(34)22-10-5-4-9-21(22)27(23)33/h1-12,19-20,24,31H,13-17,30H2,(H,32,35)/t19?,20?,24-/m1/s1
InChIKeyPXATYVGBUYJBBH-ZSHKSDETSA-N
XLogP3.87
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 14837100
(2S)-2-amino-3-phenyl-N-(4-phenylcyclohexyl)propanamide
CID 119285391
2-amino-N-(4-ethylcyclohexyl)-3-phenylpropanamide
CID 61470376
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;hydrochloride
CID 119319374
cis-(1R,3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 106322850
(2S)-2-amino-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 91079232
(2R)-2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-3-phenylpropanamide
CID 55030074
N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide
CID 91188050
N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide
CID 154286622
(2R)-2-amino-N-(1-cyclopropylpiperidin-4-yl)-3-phenylpropanamide
CID 78984552
1-cyclohexyl-3-(9,10-dioxoanthracen-1-yl)urea
CID 5011815
(2R)-2-amino-N-(3,4-dimethylcyclohexyl)-3-phenylpropanamide
CID 64741348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide (CID 11757964) is (2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide is N[C@H](Cc1ccccc1)C(=O)NC1CCC(Nc2cccc3c2C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of (2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide?
The InChIKey is PXATYVGBUYJBBH-ZSHKSDETSA-N. The full InChI is InChI=1S/C29H29N3O3/c30-24(17-18-7-2-1-3-8-18)29(35)32-20-15-13-19(14-16-20)31-25-12-6-11-23-26(25)28(34)22-10-5-4-9-21(22)27(23)33/h1-12,19-20,24,31H,13-17,30H2,(H,32,35)/t19?,20?,24-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide?
(2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide has a molecular weight of 467.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide is sourced from PubChem (CID 11757964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).