tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate

C22H32N2O6 — CID 11732555

IUPACtert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate
SMILESCCCCCNC(=O)[C@H](Cc1ccc2c(c1)C(=O)OCCO2)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O6/c1-5-6-7-10-23-19(25)17(24-21(27)30-22(2,3)4)14-15-8-9-18-16(13-15)20(26)29-12-11-28-18/h8-9,13,17H,5-7,10-12,14H2,1-4H3,(H,23,25)(H,24,27)/t17-/m0/s1
InChIKeyNZPLEKPZJBSWLU-KRWDZBQOSA-N
MW420.51 g/mol
LogP2.98
Rot. Bonds8

About tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate (PubChem CID 11732555) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate
PubChem CID11732555
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate
SMILESCCCCCNC(=O)[C@H](Cc1ccc2c(c1)C(=O)OCCO2)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O6/c1-5-6-7-10-23-19(25)17(24-21(27)30-22(2,3)4)14-15-8-9-18-16(13-15)20(26)29-12-11-28-18/h8-9,13,17H,5-7,10-12,14H2,1-4H3,(H,23,25)(H,24,27)/t17-/m0/s1
InChIKeyNZPLEKPZJBSWLU-KRWDZBQOSA-N
XLogP2.98
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate
CID 22951735
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid
CID 18476904
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 11814026
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476946
2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10865108
methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate
CID 59897184
diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
CID 11050595
3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate (CID 11732555) is tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate is CCCCCNC(=O)[C@H](Cc1ccc2c(c1)C(=O)OCCO2)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate?
The InChIKey is NZPLEKPZJBSWLU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-5-6-7-10-23-19(25)17(24-21(27)30-22(2,3)4)14-15-8-9-18-16(13-15)20(26)29-12-11-28-18/h8-9,13,17H,5-7,10-12,14H2,1-4H3,(H,23,25)(H,24,27)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate is sourced from PubChem (CID 11732555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).