N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide

C42H59N11O13 — CID 25158941

IUPACN-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2Cn2cc(CNC(=O)c3cc(-c4ccccc4)nc4ccccc34)nn2)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C42H59N11O13/c43-12-25-31(55)33(57)28(47)40(61-25)64-36-22(46)11-21(45)30(54)38(36)66-42-35(59)37(65-41-29(48)34(58)32(56)26(13-44)62-41)27(63-42)16-53-15-18(51-52-53)14-49-39(60)20-10-24(17-6-2-1-3-7-17)50-23-9-5-4-8-19(20)23/h1-10,15,21-22,25-38,40-42,54-59H,11-14,16,43-48H2,(H,49,60)/t21-,22+,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,40-,41-,42+/m1/s1
InChIKeyVRDIIGZBYATNFF-NWWHRZAISA-N
MW926.00 g/mol
LogP-5.45
Rot. Bonds14

About N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide

N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 25158941) has the molecular formula C42H59N11O13 and a molecular weight of 926.00 g/mol. Its IUPAC name is N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide
PubChem CID25158941
Molecular FormulaC42H59N11O13
Molecular Weight926.00 g/mol
Exact Mass925.43
IUPAC NameN-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2Cn2cc(CNC(=O)c3cc(-c4ccccc4)nc4ccccc34)nn2)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C42H59N11O13/c43-12-25-31(55)33(57)28(47)40(61-25)64-36-22(46)11-21(45)30(54)38(36)66-42-35(59)37(65-41-29(48)34(58)32(56)26(13-44)62-41)27(63-42)16-53-15-18(51-52-53)14-49-39(60)20-10-24(17-6-2-1-3-7-17)50-23-9-5-4-8-19(20)23/h1-10,15,21-22,25-38,40-42,54-59H,11-14,16,43-48H2,(H,49,60)/t21-,22+,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,40-,41-,42+/m1/s1
InChIKeyVRDIIGZBYATNFF-NWWHRZAISA-N
XLogP-5.45
TPSA405.58 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.00
LogP ≤ 5-5.45
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Analyze N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide (CID 25158941) is N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2Cn2cc(CNC(=O)c3cc(-c4ccccc4)nc4ccccc34)nn2)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is VRDIIGZBYATNFF-NWWHRZAISA-N. The full InChI is InChI=1S/C42H59N11O13/c43-12-25-31(55)33(57)28(47)40(61-25)64-36-22(46)11-21(45)30(54)38(36)66-42-35(59)37(65-41-29(48)34(58)32(56)26(13-44)62-41)27(63-42)16-53-15-18(51-52-53)14-49-39(60)20-10-24(17-6-2-1-3-7-17)50-23-9-5-4-8-19(20)23/h1-10,15,21-22,25-38,40-42,54-59H,11-14,16,43-48H2,(H,49,60)/t21-,22+,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,40-,41-,42+/m1/s1.
What are the key properties of N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide?
N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 926.00 g/mol, XLogP of -5.45, 14 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 25158941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).