N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide

C27H46N4O3 — CID 146416614

IUPACN-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide
SMILESCC(C)CC1CCC[C@@](c2ccccc2)(N(C)C)CCCN(CC(=O)NCC(N)O)C(=O)C1C
InChIInChI=1S/C27H46N4O3/c1-20(2)17-22-11-9-14-27(30(4)5,23-12-7-6-8-13-23)15-10-16-31(26(34)21(22)3)19-25(33)29-18-24(28)32/h6-8,12-13,20-22,24,32H,9-11,14-19,28H2,1-5H3,(H,29,33)/t21?,22?,24?,27-/m1/s1
InChIKeyKKVVJXNSLQWKQZ-QYGVFRBXSA-N
MW474.69 g/mol
LogP2.93
Rot. Bonds8

About N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide

N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide (PubChem CID 146416614) has the molecular formula C27H46N4O3 and a molecular weight of 474.69 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide
PubChem CID146416614
Molecular FormulaC27H46N4O3
Molecular Weight474.69 g/mol
Exact Mass474.36
IUPAC NameN-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide
SMILESCC(C)CC1CCC[C@@](c2ccccc2)(N(C)C)CCCN(CC(=O)NCC(N)O)C(=O)C1C
InChIInChI=1S/C27H46N4O3/c1-20(2)17-22-11-9-14-27(30(4)5,23-12-7-6-8-13-23)15-10-16-31(26(34)21(22)3)19-25(33)29-18-24(28)32/h6-8,12-13,20-22,24,32H,9-11,14-19,28H2,1-5H3,(H,29,33)/t21?,22?,24?,27-/m1/s1
InChIKeyKKVVJXNSLQWKQZ-QYGVFRBXSA-N
XLogP2.93
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide
CID 130249466
2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide
CID 130249331
2-[5-(cyclobutylmethyl)-9-(dimethylamino)-4-methyl-3-oxo-9-phenyl-2-azaspiro[5.5]undecan-2-yl]-N-[(3-hydroxycyclopentyl)methyl]acetamide
CID 130249414
2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 130200593
4-(dimethylamino)-4-phenylcyclohexane-1-carboxamide
CID 21082136
2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid
CID 170235286
N-(2-cyanoethyl)-2-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]acetamide
CID 118666606
N-(2-amino-2-phenylethyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 119528982
(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride
CID 156759016
2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 130200911
(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one
CID 130251739
2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride
CID 166680108

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide?
The IUPAC name of N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide (CID 146416614) is N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide.
What is the SMILES notation for N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide?
The canonical SMILES for N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide is CC(C)CC1CCC[C@@](c2ccccc2)(N(C)C)CCCN(CC(=O)NCC(N)O)C(=O)C1C.
What is the InChIKey of N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide?
The InChIKey is KKVVJXNSLQWKQZ-QYGVFRBXSA-N. The full InChI is InChI=1S/C27H46N4O3/c1-20(2)17-22-11-9-14-27(30(4)5,23-12-7-6-8-13-23)15-10-16-31(26(34)21(22)3)19-25(33)29-18-24(28)32/h6-8,12-13,20-22,24,32H,9-11,14-19,28H2,1-5H3,(H,29,33)/t21?,22?,24?,27-/m1/s1.
What are the key properties of N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide?
N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide has a molecular weight of 474.69 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide is sourced from PubChem (CID 146416614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).