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

C27H53N7O9 — CID 147429207

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

(2S)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(5-amino-4-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (PubChem CID 147429207) has the molecular formula C27H53N7O9 and a molecular weight of 619.76 g/mol. Its IUPAC name is (2S)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(5-amino-4-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(5-amino-4-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• PubChem CID: 147429207
• Molecular Formula: C27H53N7O9
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.39
• IUPAC Name: (2S)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(5-amino-4-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CN)C[C@H](N)C(C3OC(CNCCCC(O)CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C27H53N7O9/c1-27(40)12-41-26(21(38)24(27)32-2)43-23-17(34-25(39)18(36)10-29)8-16(31)19(20(23)37)22-15(30)6-5-14(42-22)11-33-7-3-4-13(35)9-28/h5,13,15-24,26,32-33,35-38,40H,3-4,6-12,28-31H2,1-2H3,(H,34,39)/t13?,15-,16+,17-,18+,19?,20+,21-,22?,23+,24-,26-,27+/m1/s1
• InChIKey: DTZNBFCKTLZWNP-KUJDPJKUSA-N
• XLogP: -5.37
• TPSA: 286.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(5-amino-4-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (CID 147429207) is (2S)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(5-amino-4-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

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

The canonical SMILES for (2S)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(5-amino-4-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CN)C[C@H](N)C(C3OC(CNCCCC(O)CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.

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

The InChIKey is DTZNBFCKTLZWNP-KUJDPJKUSA-N. The full InChI is InChI=1S/C27H53N7O9/c1-27(40)12-41-26(21(38)24(27)32-2)43-23-17(34-25(39)18(36)10-29)8-16(31)19(20(23)37)22-15(30)6-5-14(42-22)11-33-7-3-4-13(35)9-28/h5,13,15-24,26,32-33,35-38,40H,3-4,6-12,28-31H2,1-2H3,(H,34,39)/t13?,15-,16+,17-,18+,19?,20+,21-,22?,23+,24-,26-,27+/m1/s1.

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

(2S)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(5-amino-4-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide has a molecular weight of 619.76 g/mol, XLogP of -5.37, 14 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(5-amino-4-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 147429207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).