(2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide

(2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide (PubChem CID 70957445) has the molecular formula C33H64N8O16 and a molecular weight of 828.91 g/mol. Its IUPAC name is (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

Molecular Properties

Compound Name	(2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
PubChem CID	70957445
Molecular Formula	C33H64N8O16
Molecular Weight	828.91 g/mol
Exact Mass	828.44
IUPAC Name	(2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
SMILES	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](O)[C@@H](O)CN)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC4(O)CCNCC4)[C@@H](O)C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C33H64N8O16/c34-7-16(44)22(46)29(50)41-14-5-12(36)26(55-30-13(37)6-15(43)18(53-30)9-40-11-33(51)1-3-39-4-2-33)28(21(14)45)57-32-25(49)27(19(10-42)54-32)56-31-20(38)24(48)23(47)17(8-35)52-31/h12-28,30-32,39-40,42-49,51H,1-11,34-38H2,(H,41,50)/t12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,30+,31+,32-/m0/s1
InChIKey	MWBWPUVTNQNJRA-AVHMBBDPSA-N
XLogP	-10.28
TPSA	420.71 Å²
H-Bond Donors	17
H-Bond Acceptors	23
Rotatable Bonds	16
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.91
LogP ≤ 5	-10.28
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Analyze (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

The IUPAC name of (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide (CID 70957445) is (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

What is the SMILES notation for (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

The canonical SMILES for (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide 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](NC(=O)[C@@H](O)[C@@H](O)CN)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC4(O)CCNCC4)[C@@H](O)C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

The InChIKey is MWBWPUVTNQNJRA-AVHMBBDPSA-N. The full InChI is InChI=1S/C33H64N8O16/c34-7-16(44)22(46)29(50)41-14-5-12(36)26(55-30-13(37)6-15(43)18(53-30)9-40-11-33(51)1-3-39-4-2-33)28(21(14)45)57-32-25(49)27(19(10-42)54-32)56-31-20(38)24(48)23(47)17(8-35)52-31/h12-28,30-32,39-40,42-49,51H,1-11,34-38H2,(H,41,50)/t12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,30+,31+,32-/m0/s1.

What are the key properties of (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

Where does this data come from?

All data for (2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide is sourced from PubChem (CID 70957445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).