N-[[(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]-3-pyren-1-ylpropanamide

C42H59N7O13 — CID 155544381

IUPACN-[[(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]-3-pyren-1-ylpropanamide
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]2CNC(=O)CCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C42H59N7O13/c43-13-23-32(52)34(54)29(47)40(57-23)60-37-22(46)12-21(45)31(51)39(37)62-42-36(56)38(61-41-30(48)35(55)33(53)24(14-44)58-41)25(59-42)15-49-26(50)11-9-16-4-5-19-7-6-17-2-1-3-18-8-10-20(16)28(19)27(17)18/h1-8,10,21-25,29-42,51-56H,9,11-15,43-48H2,(H,49,50)/t21-,22+,23-,24+,25-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+/m1/s1
InChIKeyOPZXNPAOGIJBLH-IUMWPNKNSA-N
MW869.97 g/mol
LogP-4.24
Rot. Bonds13

About N-[[(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]-3-pyren-1-ylpropanamide

N-[[(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]-3-pyren-1-ylpropanamide (PubChem CID 155544381) has the molecular formula C42H59N7O13 and a molecular weight of 869.97 g/mol. Its IUPAC name is N-[[(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]-3-pyren-1-ylpropanamide.

Molecular Properties

Compound NameN-[[(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]-3-pyren-1-ylpropanamide
PubChem CID155544381
Molecular FormulaC42H59N7O13
Molecular Weight869.97 g/mol
Exact Mass869.42
IUPAC NameN-[[(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]-3-pyren-1-ylpropanamide
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]2CNC(=O)CCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C42H59N7O13/c43-13-23-32(52)34(54)29(47)40(57-23)60-37-22(46)12-21(45)31(51)39(37)62-42-36(56)38(61-41-30(48)35(55)33(53)24(14-44)58-41)25(59-42)15-49-26(50)11-9-16-4-5-19-7-6-17-2-1-3-18-8-10-20(16)28(19)27(17)18/h1-8,10,21-25,29-42,51-56H,9,11-15,43-48H2,(H,49,50)/t21-,22+,23-,24+,25-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+/m1/s1
InChIKeyOPZXNPAOGIJBLH-IUMWPNKNSA-N
XLogP-4.24
TPSA361.98 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.97
LogP ≤ 5-4.24
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[[(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]-3-pyren-1-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(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]-3-pyren-1-ylpropanamide?
The IUPAC name of N-[[(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]-3-pyren-1-ylpropanamide (CID 155544381) is N-[[(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]-3-pyren-1-ylpropanamide.
What is the SMILES notation for N-[[(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]-3-pyren-1-ylpropanamide?
The canonical SMILES for N-[[(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]-3-pyren-1-ylpropanamide 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]2CNC(=O)CCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[[(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]-3-pyren-1-ylpropanamide?
The InChIKey is OPZXNPAOGIJBLH-IUMWPNKNSA-N. The full InChI is InChI=1S/C42H59N7O13/c43-13-23-32(52)34(54)29(47)40(57-23)60-37-22(46)12-21(45)31(51)39(37)62-42-36(56)38(61-41-30(48)35(55)33(53)24(14-44)58-41)25(59-42)15-49-26(50)11-9-16-4-5-19-7-6-17-2-1-3-18-8-10-20(16)28(19)27(17)18/h1-8,10,21-25,29-42,51-56H,9,11-15,43-48H2,(H,49,50)/t21-,22+,23-,24+,25-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+/m1/s1.
What are the key properties of N-[[(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]-3-pyren-1-ylpropanamide?
N-[[(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]-3-pyren-1-ylpropanamide has a molecular weight of 869.97 g/mol, XLogP of -4.24, 13 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(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]-3-pyren-1-ylpropanamide is sourced from PubChem (CID 155544381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).