tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate

C26H49N5O16 — CID 58460695

About tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate

tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate (PubChem CID 58460695) has the molecular formula C26H49N5O16 and a molecular weight of 687.70 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate
• PubChem CID: 58460695
• Molecular Formula: C26H49N5O16
• Molecular Weight: 687.70 g/mol
• Exact Mass: 687.32
• IUPAC Name: tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N[C@@H]1OC(N)[C@H](O[C@@H]2OC(CN)[C@H](O)[C@H](O)C2O)[C@H](O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](N)C1O
• InChI: InChI=1S/C26H49N5O16/c1-26(2,3)47-25(41)30-5-4-8(33)21(40)31-22-19(45-23-14(36)11(28)12(34)10(7-32)43-23)17(39)18(20(29)46-22)44-24-16(38)15(37)13(35)9(6-27)42-24/h8-20,22-24,32-39H,4-7,27-29H2,1-3H3,(H,30,41)(H,31,40)/t8-,9?,10?,11-,12-,13-,14?,15-,16?,17-,18+,19?,20?,22+,23-,24-/m0/s1
• InChIKey: UOWYRNFTAZZKQT-OXBOLQASSA-N
• XLogP: -7.32
• TPSA: 353.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.70
LogP ≤ 5	-7.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate (CID 58460695) is tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N[C@@H]1OC(N)[C@H](O[C@@H]2OC(CN)[C@H](O)[C@H](O)C2O)[C@H](O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](N)C1O.

What is the InChIKey of tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate?

The InChIKey is UOWYRNFTAZZKQT-OXBOLQASSA-N. The full InChI is InChI=1S/C26H49N5O16/c1-26(2,3)47-25(41)30-5-4-8(33)21(40)31-22-19(45-23-14(36)11(28)12(34)10(7-32)43-23)17(39)18(20(29)46-22)44-24-16(38)15(37)13(35)9(6-27)42-24/h8-20,22-24,32-39H,4-7,27-29H2,1-3H3,(H,30,41)(H,31,40)/t8-,9?,10?,11-,12-,13-,14?,15-,16?,17-,18+,19?,20?,22+,23-,24-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate?

tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate has a molecular weight of 687.70 g/mol, XLogP of -7.32, 11 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-4-[[(2R,4S,5R)-6-amino-3-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]amino]-3-hydroxy-4-oxobutyl]carbamate is sourced from PubChem (CID 58460695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).