tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate

C28H49N3O12 — CID 129288339

IUPACtert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate
SMILESC[C@@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC(O)CO)O3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)CO)[C@H](O)C1
InChIInChI=1S/C28H49N3O12/c1-15-8-20(35)26(39-14-15)42-25-18(30-21(36)13-33)9-19(31-27(38)43-28(2,3)4)24(23(25)37)41-22-7-5-6-17(40-22)11-29-10-16(34)12-32/h6,15-16,18-20,22-26,29,32-35,37H,5,7-14H2,1-4H3,(H,30,36)(H,31,38)/t15-,16?,18+,19-,20+,22+,23-,24+,25-,26+/m0/s1
InChIKeySHRLURCPOVDNRG-VEBDAWKYSA-N
MW619.71 g/mol
LogP-1.40
Rot. Bonds12

About tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate

tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate (PubChem CID 129288339) has the molecular formula C28H49N3O12 and a molecular weight of 619.71 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate
PubChem CID129288339
Molecular FormulaC28H49N3O12
Molecular Weight619.71 g/mol
Exact Mass619.33
IUPAC Nametert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate
SMILESC[C@@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC(O)CO)O3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)CO)[C@H](O)C1
InChIInChI=1S/C28H49N3O12/c1-15-8-20(35)26(39-14-15)42-25-18(30-21(36)13-33)9-19(31-27(38)43-28(2,3)4)24(23(25)37)41-22-7-5-6-17(40-22)11-29-10-16(34)12-32/h6,15-16,18-20,22-26,29,32-35,37H,5,7-14H2,1-4H3,(H,30,36)(H,31,38)/t15-,16?,18+,19-,20+,22+,23-,24+,25-,26+/m0/s1
InChIKeySHRLURCPOVDNRG-VEBDAWKYSA-N
XLogP-1.40
TPSA217.53 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 5-1.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate (CID 129288339) is tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate is C[C@@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC(O)CO)O3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)CO)[C@H](O)C1.
What is the InChIKey of tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate?
The InChIKey is SHRLURCPOVDNRG-VEBDAWKYSA-N. The full InChI is InChI=1S/C28H49N3O12/c1-15-8-20(35)26(39-14-15)42-25-18(30-21(36)13-33)9-19(31-27(38)43-28(2,3)4)24(23(25)37)41-22-7-5-6-17(40-22)11-29-10-16(34)12-32/h6,15-16,18-20,22-26,29,32-35,37H,5,7-14H2,1-4H3,(H,30,36)(H,31,38)/t15-,16?,18+,19-,20+,22+,23-,24+,25-,26+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate?
tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate has a molecular weight of 619.71 g/mol, XLogP of -1.40, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3S,4S,5R)-2-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]carbamate is sourced from PubChem (CID 129288339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).