benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C25H34N4O3 — CID 86897969

IUPACbenzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C25H34N4O3/c1-19(2)23(28-25(31)32-18-20-10-6-5-7-11-20)24(30)27-17-21-12-13-26-22(16-21)29-14-8-3-4-9-15-29/h5-7,10-13,16,19,23H,3-4,8-9,14-15,17-18H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyBTJQQKCLTFVJRL-QHCPKHFHSA-N
MW438.57 g/mol
LogP4.03
Rot. Bonds8

About benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86897969) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID86897969
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Namebenzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C25H34N4O3/c1-19(2)23(28-25(31)32-18-20-10-6-5-7-11-20)24(30)27-17-21-12-13-26-22(16-21)29-14-8-3-4-9-15-29/h5-7,10-13,16,19,23H,3-4,8-9,14-15,17-18H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyBTJQQKCLTFVJRL-QHCPKHFHSA-N
XLogP4.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
2-amino-2-phenyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]acetamide
CID 119841340
1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 42954515
benzyl N-[(2S)-3-methyl-1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]butan-2-yl]carbamate
CID 55939341
benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate
CID 56518390
2-hydroxy-2-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 111432227
(2S)-2-acetamido-3-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32584933
(2S)-2-amino-3,3-dimethyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]butanamide;dihydrochloride
CID 119841552
benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 51929791
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
3-methyl-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-[(2-phenylacetyl)amino]butanamide
CID 55717271

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86897969) is benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccnc(N2CCCCCC2)c1.
What is the InChIKey of benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BTJQQKCLTFVJRL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-19(2)23(28-25(31)32-18-20-10-6-5-7-11-20)24(30)27-17-21-12-13-26-22(16-21)29-14-8-3-4-9-15-29/h5-7,10-13,16,19,23H,3-4,8-9,14-15,17-18H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 438.57 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86897969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).