N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide

C27H51N7O9 — CID 149494394

About N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide

N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide (PubChem CID 149494394) has the molecular formula C27H51N7O9 and a molecular weight of 617.75 g/mol. Its IUPAC name is N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide
• PubChem CID: 149494394
• Molecular Formula: C27H51N7O9
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.37
• IUPAC Name: N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)C3(O)CCNC3)C[C@H](N)C(C3OC(CNCC(O)CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C27H51N7O9/c1-26(39)12-41-24(20(37)23(26)31-2)43-22-17(34-25(38)27(40)5-6-32-11-27)7-16(30)18(19(22)36)21-15(29)4-3-14(42-21)10-33-9-13(35)8-28/h3,13,15-24,31-33,35-37,39-40H,4-12,28-30H2,1-2H3,(H,34,38)/t13?,15-,16+,17-,18?,19+,20-,21?,22+,23-,24-,26+,27?/m1/s1
• InChIKey: ZFSNWQVOBKKKKL-ZQVACZIDSA-N
• XLogP: -5.75
• TPSA: 272.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	-5.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide?

The IUPAC name of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide (CID 149494394) is N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)C3(O)CCNC3)C[C@H](N)C(C3OC(CNCC(O)CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide?

The InChIKey is ZFSNWQVOBKKKKL-ZQVACZIDSA-N. The full InChI is InChI=1S/C27H51N7O9/c1-26(39)12-41-24(20(37)23(26)31-2)43-22-17(34-25(38)27(40)5-6-32-11-27)7-16(30)18(19(22)36)21-15(29)4-3-14(42-21)10-33-9-13(35)8-28/h3,13,15-24,31-33,35-37,39-40H,4-12,28-30H2,1-2H3,(H,34,38)/t13?,15-,16+,17-,18?,19+,20-,21?,22+,23-,24-,26+,27?/m1/s1.

What are the key properties of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide?

N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide has a molecular weight of 617.75 g/mol, XLogP of -5.75, 11 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)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]-3-hydroxypyrrolidine-3-carboxamide is sourced from PubChem (CID 149494394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).