methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate

C34H52N4O15 — CID 71747064

IUPACmethyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate
SMILESCOC(=O)[C@H]1CO[C@H]2[C@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]1CO[C@H]2[C@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H52N4O15/c1-13(25(39)38-18-16(28(42)44-10)12-46-22-20(18)48-30-24(22)50-34(8,9)52-30)35-27(41)15-11-45-21-19(47-29-23(21)49-33(6,7)51-29)17(15)37-26(40)14(2)36-31(43)53-32(3,4)5/h13-24,29-30H,11-12H2,1-10H3,(H,35,41)(H,36,43)(H,37,40)(H,38,39)/t13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23+,24+,29+,30+/m0/s1
InChIKeyBEBUPFXGSWMHIJ-FSMKXKAHSA-N
MW756.80 g/mol
LogP-0.67
Rot. Bonds8

About methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate

methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate (PubChem CID 71747064) has the molecular formula C34H52N4O15 and a molecular weight of 756.80 g/mol. Its IUPAC name is methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate
PubChem CID71747064
Molecular FormulaC34H52N4O15
Molecular Weight756.80 g/mol
Exact Mass756.34
IUPAC Namemethyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate
SMILESCOC(=O)[C@H]1CO[C@H]2[C@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]1CO[C@H]2[C@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H52N4O15/c1-13(25(39)38-18-16(28(42)44-10)12-46-22-20(18)48-30-24(22)50-34(8,9)52-30)35-27(41)15-11-45-21-19(47-29-23(21)49-33(6,7)51-29)17(15)37-26(40)14(2)36-31(43)53-32(3,4)5/h13-24,29-30H,11-12H2,1-10H3,(H,35,41)(H,36,43)(H,37,40)(H,38,39)/t13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23+,24+,29+,30+/m0/s1
InChIKeyBEBUPFXGSWMHIJ-FSMKXKAHSA-N
XLogP-0.67
TPSA225.77 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.80
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid
CID 71747595
tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate
CID 71653958
methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate
CID 102417001
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)acetic acid
CID 132577383
methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate
CID 139176935
methyl (2S,3S)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxane-2-carboxylate
CID 56654297
methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate
CID 56653610
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 122404371
trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate
CID 132523682
methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate
CID 177489323
3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 11410880
tert-butyl N-[1-[[(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 102486092

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate?
The IUPAC name of methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate (CID 71747064) is methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate?
The canonical SMILES for methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate is COC(=O)[C@H]1CO[C@H]2[C@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]1CO[C@H]2[C@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate?
The InChIKey is BEBUPFXGSWMHIJ-FSMKXKAHSA-N. The full InChI is InChI=1S/C34H52N4O15/c1-13(25(39)38-18-16(28(42)44-10)12-46-22-20(18)48-30-24(22)50-34(8,9)52-30)35-27(41)15-11-45-21-19(47-29-23(21)49-33(6,7)51-29)17(15)37-26(40)14(2)36-31(43)53-32(3,4)5/h13-24,29-30H,11-12H2,1-10H3,(H,35,41)(H,36,43)(H,37,40)(H,38,39)/t13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23+,24+,29+,30+/m0/s1.
What are the key properties of methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate?
methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate has a molecular weight of 756.80 g/mol, XLogP of -0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-[[(1S,2R,6R,8R,9S,10R)-4,4-dimethyl-9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carbonyl]amino]propanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate is sourced from PubChem (CID 71747064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).