N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

C27H35N3O5 — CID 54098482

IUPACN-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCN(Cc2ccccc2)C[C@@H]1O
InChIInChI=1S/C27H35N3O5/c1-18(2)13-22(29-26(32)20-10-11-24-25(14-20)35-17-34-24)27(33)28-21-9-6-12-30(16-23(21)31)15-19-7-4-3-5-8-19/h3-5,7-8,10-11,14,18,21-23,31H,6,9,12-13,15-17H2,1-2H3,(H,28,33)(H,29,32)/t21?,22?,23-/m0/s1
InChIKeyMYVUXHLOMPAJFJ-VNXZQDSDSA-N
MW481.59 g/mol
LogP2.70
Rot. Bonds8

About N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54098482) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID54098482
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC NameN-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCN(Cc2ccccc2)C[C@@H]1O
InChIInChI=1S/C27H35N3O5/c1-18(2)13-22(29-26(32)20-10-11-24-25(14-20)35-17-34-24)27(33)28-21-9-6-12-30(16-23(21)31)15-19-7-4-3-5-8-19/h3-5,7-8,10-11,14,18,21-23,31H,6,9,12-13,15-17H2,1-2H3,(H,28,33)(H,29,32)/t21?,22?,23-/m0/s1
InChIKeyMYVUXHLOMPAJFJ-VNXZQDSDSA-N
XLogP2.70
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 54050095
(2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide
CID 69145893
N-[(3R)-1-benzylpiperidin-3-yl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 52511574
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202444
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 99939718
N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10302614
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]naphthalene-2-carboxamide
CID 70082959
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92684898
N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10230865
N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 59045870
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
N-[1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 67698271

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 54098482) is N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)CC(NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCN(Cc2ccccc2)C[C@@H]1O.
What is the InChIKey of N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MYVUXHLOMPAJFJ-VNXZQDSDSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-18(2)13-22(29-26(32)20-10-11-24-25(14-20)35-17-34-24)27(33)28-21-9-6-12-30(16-23(21)31)15-19-7-4-3-5-8-19/h3-5,7-8,10-11,14,18,21-23,31H,6,9,12-13,15-17H2,1-2H3,(H,28,33)(H,29,32)/t21?,22?,23-/m0/s1.
What are the key properties of N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 481.59 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54098482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).