N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide

C43H61N7O13S — CID 155515978

IUPACN-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide
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]2CSCCNC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C43H61N7O13S/c44-14-24-33(53)35(55)30(48)41(58-24)61-38-23(47)13-22(46)32(52)40(38)63-43-37(57)39(62-42-31(49)36(56)34(54)25(15-45)59-42)26(60-43)16-64-11-10-50-27(51)12-20-7-6-19-5-4-17-2-1-3-18-8-9-21(20)29(19)28(17)18/h1-9,22-26,30-43,52-57H,10-16,44-49H2,(H,50,51)/t22-,23+,24-,25+,26-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+/m1/s1
InChIKeyLHHUULSPHJPVPB-DFYXDAHLSA-N
MW916.06 g/mol
LogP-3.90
Rot. Bonds15

About N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide

N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide (PubChem CID 155515978) has the molecular formula C43H61N7O13S and a molecular weight of 916.06 g/mol. Its IUPAC name is N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide
PubChem CID155515978
Molecular FormulaC43H61N7O13S
Molecular Weight916.06 g/mol
Exact Mass915.40
IUPAC NameN-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide
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]2CSCCNC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C43H61N7O13S/c44-14-24-33(53)35(55)30(48)41(58-24)61-38-23(47)13-22(46)32(52)40(38)63-43-37(57)39(62-42-31(49)36(56)34(54)25(15-45)59-42)26(60-43)16-64-11-10-50-27(51)12-20-7-6-19-5-4-17-2-1-3-18-8-9-21(20)29(19)28(17)18/h1-9,22-26,30-43,52-57H,10-16,44-49H2,(H,50,51)/t22-,23+,24-,25+,26-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+/m1/s1
InChIKeyLHHUULSPHJPVPB-DFYXDAHLSA-N
XLogP-3.90
TPSA361.98 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.06
LogP ≤ 5-3.90
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide?
The IUPAC name of N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide (CID 155515978) is N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide.
What is the SMILES notation for N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide?
The canonical SMILES for N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide 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]2CSCCNC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide?
The InChIKey is LHHUULSPHJPVPB-DFYXDAHLSA-N. The full InChI is InChI=1S/C43H61N7O13S/c44-14-24-33(53)35(55)30(48)41(58-24)61-38-23(47)13-22(46)32(52)40(38)63-43-37(57)39(62-42-31(49)36(56)34(54)25(15-45)59-42)26(60-43)16-64-11-10-50-27(51)12-20-7-6-19-5-4-17-2-1-3-18-8-9-21(20)29(19)28(17)18/h1-9,22-26,30-43,52-57H,10-16,44-49H2,(H,50,51)/t22-,23+,24-,25+,26-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+/m1/s1.
What are the key properties of N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide?
N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide has a molecular weight of 916.06 g/mol, XLogP of -3.90, 15 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3S,4R,5R)-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]methylsulfanyl]ethyl]-2-pyren-1-ylacetamide is sourced from PubChem (CID 155515978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).