(2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide

C20H39N5O8 — CID 143957025

IUPAC(2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide
SMILESNC[C@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3C[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CN)C3)O[C@@H]2CO)O1
InChIInChI=1S/C20H39N5O8/c21-6-11-1-2-13(24)19(30-11)33-17-15(8-26)32-20(16(17)28)31-12-4-9(23)3-10(5-12)25-18(29)14(27)7-22/h9-17,19-20,26-28H,1-8,21-24H2,(H,25,29)/t9-,10+,11+,12-,13+,14-,15+,16+,17+,19+,20+/m0/s1
InChIKeyRTXDDZVCDNQBFC-HHFZQIROSA-N
MW477.56 g/mol
LogP-4.06
Rot. Bonds9

About (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide

(2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide (PubChem CID 143957025) has the molecular formula C20H39N5O8 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide
PubChem CID143957025
Molecular FormulaC20H39N5O8
Molecular Weight477.56 g/mol
Exact Mass477.28
IUPAC Name(2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide
SMILESNC[C@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3C[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CN)C3)O[C@@H]2CO)O1
InChIInChI=1S/C20H39N5O8/c21-6-11-1-2-13(24)19(30-11)33-17-15(8-26)32-20(16(17)28)31-12-4-9(23)3-10(5-12)25-18(29)14(27)7-22/h9-17,19-20,26-28H,1-8,21-24H2,(H,25,29)/t9-,10+,11+,12-,13+,14-,15+,16+,17+,19+,20+/m0/s1
InChIKeyRTXDDZVCDNQBFC-HHFZQIROSA-N
XLogP-4.06
TPSA230.79 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500477.56
LogP ≤ 5-4.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide with MolForge

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Related Compounds

(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 56839815
2-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]acetamide
CID 70670073
4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 2226
(3R)-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,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
CID 70847910
3-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide
CID 58503254
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
CID 57370314
3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
CID 90747128
(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-(diaminomethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 71173337
(2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5R)-3,5-dihydroxy-4-(2-hydroxyethylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 58919085
[(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate
CID 89340376
2-amino-N-[5-amino-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxypropanamide
CID 90842168
N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
CID 76806511

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide (CID 143957025) is (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide is NC[C@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3C[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CN)C3)O[C@@H]2CO)O1.
What is the InChIKey of (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide?
The InChIKey is RTXDDZVCDNQBFC-HHFZQIROSA-N. The full InChI is InChI=1S/C20H39N5O8/c21-6-11-1-2-13(24)19(30-11)33-17-15(8-26)32-20(16(17)28)31-12-4-9(23)3-10(5-12)25-18(29)14(27)7-22/h9-17,19-20,26-28H,1-8,21-24H2,(H,25,29)/t9-,10+,11+,12-,13+,14-,15+,16+,17+,19+,20+/m0/s1.
What are the key properties of (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide?
(2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide has a molecular weight of 477.56 g/mol, XLogP of -4.06, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 143957025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).