[(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate

C20H31N3O3 — CID 140520765

IUPAC[(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate
SMILESCC(C)C[C@H](OC(=O)N(C)c1ccccc1)C(=O)N[C@H]1CCCNCC1
InChIInChI=1S/C20H31N3O3/c1-15(2)14-18(19(24)22-16-8-7-12-21-13-11-16)26-20(25)23(3)17-9-5-4-6-10-17/h4-6,9-10,15-16,18,21H,7-8,11-14H2,1-3H3,(H,22,24)/t16-,18-/m0/s1
InChIKeyWTRAEMSARDFPTQ-WMZOPIPTSA-N
MW361.49 g/mol
LogP2.93
Rot. Bonds6

About [(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate

[(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate (PubChem CID 140520765) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is [(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate
PubChem CID140520765
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name[(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate
SMILESCC(C)C[C@H](OC(=O)N(C)c1ccccc1)C(=O)N[C@H]1CCCNCC1
InChIInChI=1S/C20H31N3O3/c1-15(2)14-18(19(24)22-16-8-7-12-21-13-11-16)26-20(25)23(3)17-9-5-4-6-10-17/h4-6,9-10,15-16,18,21H,7-8,11-14H2,1-3H3,(H,22,24)/t16-,18-/m0/s1
InChIKeyWTRAEMSARDFPTQ-WMZOPIPTSA-N
XLogP2.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate?
The IUPAC name of [(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate (CID 140520765) is [(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate.
What is the SMILES notation for [(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate?
The canonical SMILES for [(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate is CC(C)C[C@H](OC(=O)N(C)c1ccccc1)C(=O)N[C@H]1CCCNCC1.
What is the InChIKey of [(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate?
The InChIKey is WTRAEMSARDFPTQ-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15(2)14-18(19(24)22-16-8-7-12-21-13-11-16)26-20(25)23(3)17-9-5-4-6-10-17/h4-6,9-10,15-16,18,21H,7-8,11-14H2,1-3H3,(H,22,24)/t16-,18-/m0/s1.
What are the key properties of [(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate?
[(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate has a molecular weight of 361.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(4S)-azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-methyl-N-phenylcarbamate is sourced from PubChem (CID 140520765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).