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]-4-pyren-1-ylbutanamide

C43H61N7O13 — CID 25128766

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]-4-pyren-1-ylbutanamide
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)CCCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C43H61N7O13/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)16-50-27(51)6-2-3-17-7-8-20-10-9-18-4-1-5-19-11-12-21(17)29(20)28(18)19/h1,4-5,7-12,22-26,30-43,52-57H,2-3,6,13-16,44-49H2,(H,50,51)/t22-,23+,24-,25+,26-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+/m1/s1
InChIKeyMPDCRIGBLVQWMW-DFYXDAHLSA-N
MW884.00 g/mol
LogP-3.85
Rot. Bonds14

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]-4-pyren-1-ylbutanamide

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]-4-pyren-1-ylbutanamide (PubChem CID 25128766) has the molecular formula C43H61N7O13 and a molecular weight of 884.00 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]-4-pyren-1-ylbutanamide.

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]-4-pyren-1-ylbutanamide
PubChem CID25128766
Molecular FormulaC43H61N7O13
Molecular Weight884.00 g/mol
Exact Mass883.43
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]-4-pyren-1-ylbutanamide
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)CCCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C43H61N7O13/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)16-50-27(51)6-2-3-17-7-8-20-10-9-18-4-1-5-19-11-12-21(17)29(20)28(18)19/h1,4-5,7-12,22-26,30-43,52-57H,2-3,6,13-16,44-49H2,(H,50,51)/t22-,23+,24-,25+,26-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+/m1/s1
InChIKeyMPDCRIGBLVQWMW-DFYXDAHLSA-N
XLogP-3.85
TPSA361.98 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.00
LogP ≤ 5-3.85
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]-4-pyren-1-ylbutanamide 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]-4-pyren-1-ylbutanamide?
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]-4-pyren-1-ylbutanamide (CID 25128766) 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]-4-pyren-1-ylbutanamide.
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]-4-pyren-1-ylbutanamide?
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]-4-pyren-1-ylbutanamide 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)CCCc2ccc3ccc4cccc5ccc2c3c45)[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]-4-pyren-1-ylbutanamide?
The InChIKey is MPDCRIGBLVQWMW-DFYXDAHLSA-N. The full InChI is InChI=1S/C43H61N7O13/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)16-50-27(51)6-2-3-17-7-8-20-10-9-18-4-1-5-19-11-12-21(17)29(20)28(18)19/h1,4-5,7-12,22-26,30-43,52-57H,2-3,6,13-16,44-49H2,(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-[[(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]-4-pyren-1-ylbutanamide?
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]-4-pyren-1-ylbutanamide has a molecular weight of 884.00 g/mol, XLogP of -3.85, 14 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]-4-pyren-1-ylbutanamide is sourced from PubChem (CID 25128766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).