(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide

C30H61N7O9 — CID 129288429

About (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide (PubChem CID 129288429) has the molecular formula C30H61N7O9 and a molecular weight of 663.86 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide
• PubChem CID: 129288429
• Molecular Formula: C30H61N7O9
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.45
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide
• SMILES: CN[C@@H](C)[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(CN)=CC[C@H]2NCC(C)(C)CN(C)C)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN
• InChI: InChI=1S/C30H61N7O9/c1-17(34-4)23(40)29(43-12-11-38)46-26-21(36-27(42)22(39)9-10-31)13-19(33)25(24(26)41)45-28-20(8-7-18(14-32)44-28)35-15-30(2,3)16-37(5)6/h7,17,19-26,28-29,34-35,38-41H,8-16,31-33H2,1-6H3,(H,36,42)/t17-,19-,20+,21+,22-,23+,24-,25+,26-,28+,29+/m0/s1
• InChIKey: HVBBUECUYCCARM-MVMIUQCCSA-N
• XLogP: -3.52
• TPSA: 252.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.86
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide (CID 129288429) is (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide is CN[C@@H](C)[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(CN)=CC[C@H]2NCC(C)(C)CN(C)C)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN.

What is the InChIKey of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide?

The InChIKey is HVBBUECUYCCARM-MVMIUQCCSA-N. The full InChI is InChI=1S/C30H61N7O9/c1-17(34-4)23(40)29(43-12-11-38)46-26-21(36-27(42)22(39)9-10-31)13-19(33)25(24(26)41)45-28-20(8-7-18(14-32)44-28)35-15-30(2,3)16-37(5)6/h7,17,19-26,28-29,34-35,38-41H,8-16,31-33H2,1-6H3,(H,36,42)/t17-,19-,20+,21+,22-,23+,24-,25+,26-,28+,29+/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide has a molecular weight of 663.86 g/mol, XLogP of -3.52, 20 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 129288429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).