methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C15H29N3O6 — CID 89290011

IUPACmethyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCOCCCCNC(=O)C(CCCCNC(=O)OC)NC(=O)OC
InChIInChI=1S/C15H29N3O6/c1-22-11-7-6-9-16-13(19)12(18-15(21)24-3)8-4-5-10-17-14(20)23-2/h12H,4-11H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)
InChIKeyWLRVAXYXMKFMJM-UHFFFAOYSA-N
MW347.41 g/mol
LogP0.78
Rot. Bonds12

About methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 89290011) has the molecular formula C15H29N3O6 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID89290011
Molecular FormulaC15H29N3O6
Molecular Weight347.41 g/mol
Exact Mass347.21
IUPAC Namemethyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCOCCCCNC(=O)C(CCCCNC(=O)OC)NC(=O)OC
InChIInChI=1S/C15H29N3O6/c1-22-11-7-6-9-16-13(19)12(18-15(21)24-3)8-4-5-10-17-14(20)23-2/h12H,4-11H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)
InChIKeyWLRVAXYXMKFMJM-UHFFFAOYSA-N
XLogP0.78
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
methyl N-[(5S)-11-aminooxy-1-(methoxycarbonylamino)-6-oxoundecan-5-yl]carbamate
CID 158264935
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
methyl N-[(2S)-1-[[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 158005504
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
methyl N-[1-[5-[1,3-bis[[hydroxy-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxypentylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 59073482
6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate
CID 158234285
4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane
CID 159356747
2-methoxyethyl N-[1-[2-[di(tetradecyl)amino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 176762728
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58455940

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 89290011) is methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is COCCCCNC(=O)C(CCCCNC(=O)OC)NC(=O)OC.
What is the InChIKey of methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is WLRVAXYXMKFMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O6/c1-22-11-7-6-9-16-13(19)12(18-15(21)24-3)8-4-5-10-17-14(20)23-2/h12H,4-11H2,1-3H3,(H,16,19)(H,17,20)(H,18,21).
What are the key properties of methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 347.41 g/mol, XLogP of 0.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 89290011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).