benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate

C26H42N4O13 — CID 12771512

IUPACbenzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
SMILESN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
InChIInChI=1S/C26H42N4O13/c27-11-6-12(28)23(21(37)22(11)42-24-18(34)15(29)16(32)14(8-31)41-24)43-25-20(36)19(35)17(33)13(40-25)7-30-26(38)39-9-10-4-2-1-3-5-10/h1-5,11-25,31-37H,6-9,27-29H2,(H,30,38)/t11-,12+,13-,14-,15+,16-,17-,18-,19+,20-,21-,22+,23-,24-,25-/m1/s1
InChIKeyAJGFIHSSLBJYBS-MJOPLTPXSA-N
MW618.64 g/mol
LogP-5.32
Rot. Bonds9

About benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate

benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate (PubChem CID 12771512) has the molecular formula C26H42N4O13 and a molecular weight of 618.64 g/mol. Its IUPAC name is benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
PubChem CID12771512
Molecular FormulaC26H42N4O13
Molecular Weight618.64 g/mol
Exact Mass618.27
IUPAC Namebenzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
SMILESN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
InChIInChI=1S/C26H42N4O13/c27-11-6-12(28)23(21(37)22(11)42-24-18(34)15(29)16(32)14(8-31)41-24)43-25-20(36)19(35)17(33)13(40-25)7-30-26(38)39-9-10-4-2-1-3-5-10/h1-5,11-25,31-37H,6-9,27-29H2,(H,30,38)/t11-,12+,13-,14-,15+,16-,17-,18-,19+,20-,21-,22+,23-,24-,25-/m1/s1
InChIKeyAJGFIHSSLBJYBS-MJOPLTPXSA-N
XLogP-5.32
TPSA294.92 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 5-5.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate with MolForge

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Related Compounds

Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
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benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
benzyl N-[[5-[(4-amino-2-hydroxybutanoyl)amino]-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 44342212
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 13320679
6'-N-(2-Phenylethyl)sisomicin
CID 3047259
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
CID 44294948
benzyl N-[[5-amino-6-[6-amino-4-[(4-amino-2-hydroxybutanoyl)amino]-2,3-dihydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 44342180
benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate
CID 73351966
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 145965656

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate (CID 12771512) is benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate is N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O.
What is the InChIKey of benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?
The InChIKey is AJGFIHSSLBJYBS-MJOPLTPXSA-N. The full InChI is InChI=1S/C26H42N4O13/c27-11-6-12(28)23(21(37)22(11)42-24-18(34)15(29)16(32)14(8-31)41-24)43-25-20(36)19(35)17(33)13(40-25)7-30-26(38)39-9-10-4-2-1-3-5-10/h1-5,11-25,31-37H,6-9,27-29H2,(H,30,38)/t11-,12+,13-,14-,15+,16-,17-,18-,19+,20-,21-,22+,23-,24-,25-/m1/s1.
What are the key properties of benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?
benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate has a molecular weight of 618.64 g/mol, XLogP of -5.32, 9 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate is sourced from PubChem (CID 12771512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).