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

C28H54N6O8 — CID 155171719

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

4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide (PubChem CID 155171719) has the molecular formula C28H54N6O8 and a molecular weight of 602.77 g/mol. Its IUPAC name is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide
• PubChem CID: 155171719
• Molecular Formula: C28H54N6O8
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.40
• IUPAC Name: 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC(O)CCCN)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
• InChI: InChI=1S/C28H54N6O8/c1-16-15-39-28(24(37)23(16)32-2)42-27-20(34-21(36)8-5-11-30)12-19(31)26(25(27)38)41-22-9-3-7-18(40-22)14-33-13-17(35)6-4-10-29/h7,16-17,19-20,22-28,32-33,35,37-38H,3-6,8-15,29-31H2,1-2H3,(H,34,36)/t16-,17?,19+,20-,22-,23+,24-,25+,26-,27+,28-/m1/s1
• InChIKey: AMVWTHBTGCOFJN-XIGVSHLPSA-N
• XLogP: -2.28
• TPSA: 228.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide (CID 155171719) is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide.

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

The canonical SMILES for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCC(O)CCCN)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C.

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

The InChIKey is AMVWTHBTGCOFJN-XIGVSHLPSA-N. The full InChI is InChI=1S/C28H54N6O8/c1-16-15-39-28(24(37)23(16)32-2)42-27-20(34-21(36)8-5-11-30)12-19(31)26(25(27)38)41-22-9-3-7-18(40-22)14-33-13-17(35)6-4-10-29/h7,16-17,19-20,22-28,32-33,35,37-38H,3-6,8-15,29-31H2,1-2H3,(H,34,36)/t16-,17?,19+,20-,22-,23+,24-,25+,26-,27+,28-/m1/s1.

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

4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide has a molecular weight of 602.77 g/mol, XLogP of -2.28, 16 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide is sourced from PubChem (CID 155171719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).