(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide — IUPAC name, SMILES, InChIKey & properties

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

About (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide

(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide (PubChem CID 70957482) has the molecular formula C32H62N8O15 and a molecular weight of 798.89 g/mol. Its IUPAC name is (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

Molecular Properties

Compound Name	(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
PubChem CID	70957482
Molecular Formula	C32H62N8O15
Molecular Weight	798.89 g/mol
Exact Mass	798.43
IUPAC Name	(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
SMILES	NC[C@@H](O)C(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCC3CC(N)C3)[C@@H](O)C[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O
InChI	InChI=1S/C32H62N8O15/c33-5-16(43)22(45)29(49)40-14-3-12(36)26(53-30-13(37)4-15(42)18(51-30)8-39-7-10-1-11(35)2-10)28(21(14)44)55-32-25(48)27(19(9-41)52-32)54-31-20(38)24(47)23(46)17(6-34)50-31/h10-28,30-32,39,41-48H,1-9,33-38H2,(H,40,49)/t10?,11?,12-,13+,14+,15-,16+,17-,18+,19+,20+,21-,22?,23+,24+,25+,26+,27+,28+,30+,31+,32-/m0/s1
InChIKey	SKKMUXATRVLJGD-IKEMCHIMSA-N
XLogP	-9.66
TPSA	414.47 Å²
H-Bond Donors	16
H-Bond Acceptors	22
Rotatable Bonds	16
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.89
LogP ≤ 5	-9.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Analyze (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

The IUPAC name of (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide (CID 70957482) is (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

What is the SMILES notation for (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

The canonical SMILES for (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide is NC[C@@H](O)C(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCC3CC(N)C3)[C@@H](O)C[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O.

What is the InChIKey of (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

The InChIKey is SKKMUXATRVLJGD-IKEMCHIMSA-N. The full InChI is InChI=1S/C32H62N8O15/c33-5-16(43)22(45)29(49)40-14-3-12(36)26(53-30-13(37)4-15(42)18(51-30)8-39-7-10-1-11(35)2-10)28(21(14)44)55-32-25(48)27(19(9-41)52-32)54-31-20(38)24(47)23(46)17(6-34)50-31/h10-28,30-32,39,41-48H,1-9,33-38H2,(H,40,49)/t10?,11?,12-,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 (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

Where does this data come from?

All data for (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-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-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide is sourced from PubChem (CID 70957482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).