(2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one

C27H53N7O9 — CID 146459198

About (2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one

(2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one (PubChem CID 146459198) has the molecular formula C27H53N7O9 and a molecular weight of 619.76 g/mol. Its IUPAC name is (2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one.

Molecular Properties

• Compound Name: (2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one
• PubChem CID: 146459198
• Molecular Formula: C27H53N7O9
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.39
• IUPAC Name: (2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2C(O)[C@H](O[C@H]3OC(C(N)CCCCN)=CC[C@H]3N)[C@@H](N)C[C@]2(N)C(=O)[C@@H](O)CCN)OC[C@]1(C)O
• InChI: InChI=1S/C27H53N7O9/c1-26(39)12-40-25(19(37)21(26)34-2)43-23-18(36)20(15(32)11-27(23,33)22(38)16(35)8-10-29)42-24-14(31)6-7-17(41-24)13(30)5-3-4-9-28/h7,13-16,18-21,23-25,34-37,39H,3-6,8-12,28-33H2,1-2H3/t13?,14-,15+,16+,18?,19-,20-,21-,23-,24-,25-,26+,27+/m1/s1
• InChIKey: UGZCOAIYPHZFRK-MUNYSTKTSA-N
• XLogP: -4.70
• TPSA: 303.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one (CID 146459198) is (2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one.

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

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

What is the InChIKey of (2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one?

The InChIKey is UGZCOAIYPHZFRK-MUNYSTKTSA-N. The full InChI is InChI=1S/C27H53N7O9/c1-26(39)12-40-25(19(37)21(26)34-2)43-23-18(36)20(15(32)11-27(23,33)22(38)16(35)8-10-29)42-24-14(31)6-7-17(41-24)13(30)5-3-4-9-28/h7,13-16,18-21,23-25,34-37,39H,3-6,8-12,28-33H2,1-2H3/t13?,14-,15+,16+,18?,19-,20-,21-,23-,24-,25-,26+,27+/m1/s1.

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

(2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one has a molecular weight of 619.76 g/mol, XLogP of -4.70, 14 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-1-[(1R,2S,3S,4R,5S)-1,5-diamino-4-[[(2S,3R)-3-amino-6-(1,5-diaminopentyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutan-1-one is sourced from PubChem (CID 146459198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).