[(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

C25H35N3O5 — CID 166748505

IUPAC[(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESO=C[C@H](CCC(=O)N1CCCCc2ccccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)O
InChIInChI=1S/C25H35N3O5/c29-17-20(26-24(31)21(27-25(32)33)16-18-8-2-1-3-9-18)13-14-23(30)28-15-7-6-11-19-10-4-5-12-22(19)28/h4-5,10,12,17-18,20-21,27H,1-3,6-9,11,13-16H2,(H,26,31)(H,32,33)/t20-,21-/m0/s1
InChIKeyFKRSJTAXBLVTJP-SFTDATJTSA-N
MW457.57 g/mol
LogP3.43
Rot. Bonds9

About [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

[(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 166748505) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID166748505
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Name[(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESO=C[C@H](CCC(=O)N1CCCCc2ccccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)O
InChIInChI=1S/C25H35N3O5/c29-17-20(26-24(31)21(27-25(32)33)16-18-8-2-1-3-9-18)13-14-23(30)28-15-7-6-11-19-10-4-5-12-22(19)28/h4-5,10,12,17-18,20-21,27H,1-3,6-9,11,13-16H2,(H,26,31)(H,32,33)/t20-,21-/m0/s1
InChIKeyFKRSJTAXBLVTJP-SFTDATJTSA-N
XLogP3.43
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886
3-cyclohexyl-2-(2,3-dihydroindole-1-carbonylamino)propanoic acid
CID 166748735
2-(cyclopropylmethylamino)-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone;hydrochloride
CID 119732412
N-(cyclohexylmethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69223772
(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 166748531
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
CID 156857843
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 54817931
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
N-cycloheptyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69221349
4-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butan-1-one;hydrochloride
CID 119294298
5-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpentan-1-one
CID 82683241

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 166748505) is [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is O=C[C@H](CCC(=O)N1CCCCc2ccccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)O.
What is the InChIKey of [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is FKRSJTAXBLVTJP-SFTDATJTSA-N. The full InChI is InChI=1S/C25H35N3O5/c29-17-20(26-24(31)21(27-25(32)33)16-18-8-2-1-3-9-18)13-14-23(30)28-15-7-6-11-19-10-4-5-12-22(19)28/h4-5,10,12,17-18,20-21,27H,1-3,6-9,11,13-16H2,(H,26,31)(H,32,33)/t20-,21-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
[(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 457.57 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-[[(2S)-1,5-dioxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 166748505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).