formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide

C24H37N3O5 — CID 163341722

IUPACformic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide
SMILESCN1CCCN(C(=O)[C@H]2CC[C@@H](NC(=O)CCCc3ccccc3)[C@H](O)C2)CC1.O=CO
InChIInChI=1S/C23H35N3O3.CH2O2/c1-25-13-6-14-26(16-15-25)23(29)19-11-12-20(21(27)17-19)24-22(28)10-5-9-18-7-3-2-4-8-18;2-1-3/h2-4,7-8,19-21,27H,5-6,9-17H2,1H3,(H,24,28);1H,(H,2,3)/t19-,20+,21+;/m0./s1
InChIKeyLMTPQUGTWITPLD-HWAJWLCKSA-N
MW447.58 g/mol
LogP1.52
Rot. Bonds6

About formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide

formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide (PubChem CID 163341722) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide.

Molecular Properties

Compound Nameformic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide
PubChem CID163341722
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Nameformic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide
SMILESCN1CCCN(C(=O)[C@H]2CC[C@@H](NC(=O)CCCc3ccccc3)[C@H](O)C2)CC1.O=CO
InChIInChI=1S/C23H35N3O3.CH2O2/c1-25-13-6-14-26(16-15-25)23(29)19-11-12-20(21(27)17-19)24-22(28)10-5-9-18-7-3-2-4-8-18;2-1-3/h2-4,7-8,19-21,27H,5-6,9-17H2,1H3,(H,24,28);1H,(H,2,3)/t19-,20+,21+;/m0./s1
InChIKeyLMTPQUGTWITPLD-HWAJWLCKSA-N
XLogP1.52
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide
CID 154923669
N-(1-methylpiperidin-4-yl)-4-phenylbutanamide
CID 2971184
3-(4-hydroxyphenyl)-N-[(1R,2R,5S)-2-hydroxy-5-(piperidine-1-carbonyl)cyclohexyl]propanamide
CID 157017816
1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one
CID 137336213
formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 171709055
formic acid;N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-phenylbutanamide
CID 171712151
N-(2-bromocyclopentyl)-4-phenylbutanamide
CID 80663026
(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 91660417
N-[(1S,2S)-2-methoxycyclopentyl]-4-phenylbutanamide
CID 96541296
3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide
CID 175644647
N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclohexyl]-2-(1H-pyrazol-5-yl)acetamide
CID 157015558
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide?
The IUPAC name of formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide (CID 163341722) is formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide.
What is the SMILES notation for formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide?
The canonical SMILES for formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide is CN1CCCN(C(=O)[C@H]2CC[C@@H](NC(=O)CCCc3ccccc3)[C@H](O)C2)CC1.O=CO.
What is the InChIKey of formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide?
The InChIKey is LMTPQUGTWITPLD-HWAJWLCKSA-N. The full InChI is InChI=1S/C23H35N3O3.CH2O2/c1-25-13-6-14-26(16-15-25)23(29)19-11-12-20(21(27)17-19)24-22(28)10-5-9-18-7-3-2-4-8-18;2-1-3/h2-4,7-8,19-21,27H,5-6,9-17H2,1H3,(H,24,28);1H,(H,2,3)/t19-,20+,21+;/m0./s1.
What are the key properties of formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide?
formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide has a molecular weight of 447.58 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide is sourced from PubChem (CID 163341722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).