benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate

C21H33N3O6 — CID 44523443

IUPACbenzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
SMILESCON(C)C(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O6/c1-21(2,3)30-20(27)23-17(18(25)24(4)28-5)13-9-10-14-22-19(26)29-15-16-11-7-6-8-12-16/h6-8,11-12,17H,9-10,13-15H2,1-5H3,(H,22,26)(H,23,27)/t17-/m1/s1
InChIKeyXDFOGKPEALGJKV-QGZVFWFLSA-N
MW423.51 g/mol
LogP3.00
Rot. Bonds10

About benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate

benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate (PubChem CID 44523443) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
PubChem CID44523443
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Namebenzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
SMILESCON(C)C(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O6/c1-21(2,3)30-20(27)23-17(18(25)24(4)28-5)13-9-10-14-22-19(26)29-15-16-11-7-6-8-12-16/h6-8,11-12,17H,9-10,13-15H2,1-5H3,(H,22,26)(H,23,27)/t17-/m1/s1
InChIKeyXDFOGKPEALGJKV-QGZVFWFLSA-N
XLogP3.00
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate (CID 44523443) is benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate is CON(C)C(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
The InChIKey is XDFOGKPEALGJKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-21(2,3)30-20(27)23-17(18(25)24(4)28-5)13-9-10-14-22-19(26)29-15-16-11-7-6-8-12-16/h6-8,11-12,17H,9-10,13-15H2,1-5H3,(H,22,26)(H,23,27)/t17-/m1/s1.
What are the key properties of benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5R)-6-[methoxy(methyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 44523443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).