N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid

C30H47N3O5 — CID 54757389

IUPACN-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
SMILESC1CCC(NC2CCCCC2)CC1.C[C@H]1c2ccccc2CN(CC(=O)O)C(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O5.C12H23N/c1-11-13-8-6-5-7-12(13)9-20(10-14(21)22)16(23)15(11)19-17(24)25-18(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-8,11,15H,9-10H2,1-4H3,(H,19,24)(H,21,22);11-13H,1-10H2/t11-,15-;/m0./s1
InChIKeyANHHGWYZUWPODD-JDOFTSHGSA-N
MW529.72 g/mol
LogP5.35
Rot. Bonds5

About N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid

N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid (PubChem CID 54757389) has the molecular formula C30H47N3O5 and a molecular weight of 529.72 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
PubChem CID54757389
Molecular FormulaC30H47N3O5
Molecular Weight529.72 g/mol
Exact Mass529.35
IUPAC NameN-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
SMILESC1CCC(NC2CCCCC2)CC1.C[C@H]1c2ccccc2CN(CC(=O)O)C(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O5.C12H23N/c1-11-13-8-6-5-7-12(13)9-20(10-14(21)22)16(23)15(11)19-17(24)25-18(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-8,11,15H,9-10H2,1-4H3,(H,19,24)(H,21,22);11-13H,1-10H2/t11-,15-;/m0./s1
InChIKeyANHHGWYZUWPODD-JDOFTSHGSA-N
XLogP5.35
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid 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

N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 163342132
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[4-(2,3-dihydro-1H-inden-2-ylamino)cyclohexyl]carbamate;ethane
CID 91059787
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate
CID 141378342
tert-butyl N-[(1R,2R)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164603518
N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
CID 68946003
tert-butyl N-[3-(2,3-dihydro-1H-inden-2-ylamino)cyclopentyl]carbamate
CID 107849928
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
tert-butyl N-[3-(cycloheptylamino)cyclopentyl]carbamate
CID 79461407

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid (CID 54757389) is N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid is C1CCC(NC2CCCCC2)CC1.C[C@H]1c2ccccc2CN(CC(=O)O)C(=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
The InChIKey is ANHHGWYZUWPODD-JDOFTSHGSA-N. The full InChI is InChI=1S/C18H24N2O5.C12H23N/c1-11-13-8-6-5-7-12(13)9-20(10-14(21)22)16(23)15(11)19-17(24)25-18(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-8,11,15H,9-10H2,1-4H3,(H,19,24)(H,21,22);11-13H,1-10H2/t11-,15-;/m0./s1.
What are the key properties of N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid has a molecular weight of 529.72 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;2-[(4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid is sourced from PubChem (CID 54757389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).