2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate

C25H39N3O5 — CID 69476990

IUPAC2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H39N3O5/c1-18(2)15-22(27-24(30)32-17-20-9-6-5-7-10-20)23(29)26-21-11-8-13-28(14-12-21)25(31)33-16-19(3)4/h5-7,9-10,18-19,21-22H,8,11-17H2,1-4H3,(H,26,29)(H,27,30)/t21?,22-/m0/s1
InChIKeyPSZBOJOTIVSXSL-KEKNWZKVSA-N
MW461.60 g/mol
LogP4.09
Rot. Bonds9

About 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate

2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate (PubChem CID 69476990) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate
PubChem CID69476990
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Name2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H39N3O5/c1-18(2)15-22(27-24(30)32-17-20-9-6-5-7-10-20)23(29)26-21-11-8-13-28(14-12-21)25(31)33-16-19(3)4/h5-7,9-10,18-19,21-22H,8,11-17H2,1-4H3,(H,26,29)(H,27,30)/t21?,22-/m0/s1
InChIKeyPSZBOJOTIVSXSL-KEKNWZKVSA-N
XLogP4.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
benzyl N-[(2S)-1-[3-hydroxy-4-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57011460
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
ethyl 4-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 24554003
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate (CID 69476990) is 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate is CC(C)COC(=O)N1CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate?
The InChIKey is PSZBOJOTIVSXSL-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-18(2)15-22(27-24(30)32-17-20-9-6-5-7-10-20)23(29)26-21-11-8-13-28(14-12-21)25(31)33-16-19(3)4/h5-7,9-10,18-19,21-22H,8,11-17H2,1-4H3,(H,26,29)(H,27,30)/t21?,22-/m0/s1.
What are the key properties of 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate?
2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate has a molecular weight of 461.60 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 69476990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).