N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide

C30H49N3O2 — CID 130249466

IUPACN-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)CN1CCC[C@](c2ccccc2)(N(C)C)CCCC(CC2CCC2)C(C)C1=O
InChIInChI=1S/C30H49N3O2/c1-6-23(2)31-28(34)22-33-20-12-19-30(32(4)5,27-16-8-7-9-17-27)18-11-15-26(24(3)29(33)35)21-25-13-10-14-25/h7-9,16-17,23-26H,6,10-15,18-22H2,1-5H3,(H,31,34)/t23-,24?,26?,30-/m1/s1
InChIKeyRTKKRJNMHGWBBH-VOVISSOZSA-N
MW483.74 g/mol
LogP5.59
Rot. Bonds8

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

N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide (PubChem CID 130249466) has the molecular formula C30H49N3O2 and a molecular weight of 483.74 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide
PubChem CID130249466
Molecular FormulaC30H49N3O2
Molecular Weight483.74 g/mol
Exact Mass483.38
IUPAC NameN-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)CN1CCC[C@](c2ccccc2)(N(C)C)CCCC(CC2CCC2)C(C)C1=O
InChIInChI=1S/C30H49N3O2/c1-6-23(2)31-28(34)22-33-20-12-19-30(32(4)5,27-16-8-7-9-17-27)18-11-15-26(24(3)29(33)35)21-25-13-10-14-25/h7-9,16-17,23-26H,6,10-15,18-22H2,1-5H3,(H,31,34)/t23-,24?,26?,30-/m1/s1
InChIKeyRTKKRJNMHGWBBH-VOVISSOZSA-N
XLogP5.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide (CID 130249466) is N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide is CC[C@@H](C)NC(=O)CN1CCC[C@](c2ccccc2)(N(C)C)CCCC(CC2CCC2)C(C)C1=O.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide?
The InChIKey is RTKKRJNMHGWBBH-VOVISSOZSA-N. The full InChI is InChI=1S/C30H49N3O2/c1-6-23(2)31-28(34)22-33-20-12-19-30(32(4)5,27-16-8-7-9-17-27)18-11-15-26(24(3)29(33)35)21-25-13-10-14-25/h7-9,16-17,23-26H,6,10-15,18-22H2,1-5H3,(H,31,34)/t23-,24?,26?,30-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide?
N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide has a molecular weight of 483.74 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide is sourced from PubChem (CID 130249466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).