methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate

C20H34N2O8 — CID 147633108

IUPACmethyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate
SMILESCOC(=O)[C@@H]1COCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N1
InChIInChI=1S/C20H34N2O8/c1-13-10-16(23)14(22-19(26)30-20(2,3)4)11-28-8-6-7-9-29-12-15(18(25)27-5)21-17(13)24/h13-15H,6-12H2,1-5H3,(H,21,24)(H,22,26)/t13-,14+,15+/m1/s1
InChIKeyGGCHWKTXMCSTKX-ILXRZTDVSA-N
MW430.50 g/mol
LogP0.96
Rot. Bonds2

About methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate

methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate (PubChem CID 147633108) has the molecular formula C20H34N2O8 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate
PubChem CID147633108
Molecular FormulaC20H34N2O8
Molecular Weight430.50 g/mol
Exact Mass430.23
IUPAC Namemethyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate
SMILESCOC(=O)[C@@H]1COCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N1
InChIInChI=1S/C20H34N2O8/c1-13-10-16(23)14(22-19(26)30-20(2,3)4)11-28-8-6-7-9-29-12-15(18(25)27-5)21-17(13)24/h13-15H,6-12H2,1-5H3,(H,21,24)(H,22,26)/t13-,14+,15+/m1/s1
InChIKeyGGCHWKTXMCSTKX-ILXRZTDVSA-N
XLogP0.96
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 9-amino-6-methyl-5,8-dioxo-1,11-dioxa-4,7-diazacyclopentadecane-3-carboxylate
CID 123217426
methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate
CID 90165183
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
methyl (7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxylate
CID 66847442
tert-butyl N-[(6S)-6-methyl-2-oxopiperidin-3-yl]carbamate
CID 155351163
tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130198601
methyl (4S,7S,9aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxylate
CID 15296200
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
tert-butyl N-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)carbamate
CID 19995537
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 22362314
methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
CID 102446298

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate?
The IUPAC name of methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate (CID 147633108) is methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate.
What is the SMILES notation for methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate?
The canonical SMILES for methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate is COC(=O)[C@@H]1COCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N1.
What is the InChIKey of methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate?
The InChIKey is GGCHWKTXMCSTKX-ILXRZTDVSA-N. The full InChI is InChI=1S/C20H34N2O8/c1-13-10-16(23)14(22-19(26)30-20(2,3)4)11-28-8-6-7-9-29-12-15(18(25)27-5)21-17(13)24/h13-15H,6-12H2,1-5H3,(H,21,24)(H,22,26)/t13-,14+,15+/m1/s1.
What are the key properties of methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate?
methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate is sourced from PubChem (CID 147633108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).