(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

C30H52N6O10 — CID 71173335

About (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 71173335) has the molecular formula C30H52N6O10 and a molecular weight of 656.78 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 71173335
• Molecular Formula: C30H52N6O10
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.37
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CCC2N)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](NCCc2ccccc2)C1O
• InChI: InChI=1S/C30H52N6O10/c31-10-8-20(38)28(42)36-19-12-18(34)26(45-29-17(33)7-6-16(13-32)43-29)25(41)27(19)46-30-24(40)22(23(39)21(14-37)44-30)35-11-9-15-4-2-1-3-5-15/h1-5,16-27,29-30,35,37-41H,6-14,31-34H2,(H,36,42)/t16-,17?,18-,19+,20-,21?,22-,23+,24?,25?,26?,27-,29+,30+/m0/s1
• InChIKey: HQDKUIUNULEVEL-ZYCNDWJDSA-N
• XLogP: -4.53
• TPSA: 283.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 71173335) is (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CCC2N)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](NCCc2ccccc2)C1O.

What is the InChIKey of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is HQDKUIUNULEVEL-ZYCNDWJDSA-N. The full InChI is InChI=1S/C30H52N6O10/c31-10-8-20(38)28(42)36-19-12-18(34)26(45-29-17(33)7-6-16(13-32)43-29)25(41)27(19)46-30-24(40)22(23(39)21(14-37)44-30)35-11-9-15-4-2-1-3-5-15/h1-5,16-27,29-30,35,37-41H,6-14,31-34H2,(H,36,42)/t16-,17?,18-,19+,20-,21?,22-,23+,24?,25?,26?,27-,29+,30+/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 656.78 g/mol, XLogP of -4.53, 14 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 71173335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).