(2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

C24H46N8O9 — CID 42601442

About (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 42601442) has the molecular formula C24H46N8O9 and a molecular weight of 590.68 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 42601442
• Molecular Formula: C24H46N8O9
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.34
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: CN[C@@H]1[C@@H](O)[C@H](O[C@@H]2C(O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N=C(N)N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O
• InChI: InChI=1S/C24H46N8O9/c1-24(37)9-38-22(16(35)19(24)30-2)41-18-13(31-20(36)14(33)5-6-25)7-11(27)17(15(18)34)40-21-12(32-23(28)29)4-3-10(8-26)39-21/h3,11-19,21-22,30,33-35,37H,4-9,25-27H2,1-2H3,(H,31,36)(H4,28,29,32)/t11-,12+,13+,14-,15?,16+,17+,18-,19+,21+,22-,24-/m0/s1
• InChIKey: HUFPCMOFSBIZAZ-LTAIEEOKSA-N
• XLogP: -5.67
• TPSA: 301.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	-5.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 42601442) is (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is CN[C@@H]1[C@@H](O)[C@H](O[C@@H]2C(O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N=C(N)N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.

What is the InChIKey of (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is HUFPCMOFSBIZAZ-LTAIEEOKSA-N. The full InChI is InChI=1S/C24H46N8O9/c1-24(37)9-38-22(16(35)19(24)30-2)41-18-13(31-20(36)14(33)5-6-25)7-11(27)17(15(18)34)40-21-12(32-23(28)29)4-3-10(8-26)39-21/h3,11-19,21-22,30,33-35,37H,4-9,25-27H2,1-2H3,(H,31,36)(H4,28,29,32)/t11-,12+,13+,14-,15?,16+,17+,18-,19+,21+,22-,24-/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 590.68 g/mol, XLogP of -5.67, 11 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 42601442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).