(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate

C37H46F3N7O15 — CID 163425660

About (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate

(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 163425660) has the molecular formula C37H46F3N7O15 and a molecular weight of 885.80 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate
• PubChem CID: 163425660
• Molecular Formula: C37H46F3N7O15
• Molecular Weight: 885.80 g/mol
• Exact Mass: 885.30
• IUPAC Name: (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(C3OC(CNC(=O)C(F)(F)F)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C37H46F3N7O15/c1-36(53)17-60-32(28(49)31(36)42-2)62-29-23(41)13-25(45-35(52)59-16-19-5-9-21(10-6-19)47(56)57)26(27(29)48)30-24(12-11-22(61-30)14-43-33(50)37(38,39)40)44-34(51)58-15-18-3-7-20(8-4-18)46(54)55/h3-11,23-32,42,48-49,53H,12-17,41H2,1-2H3,(H,43,50)(H,44,51)(H,45,52)/t23-,24-,25+,26?,27+,28-,29+,30?,31-,32-,36+/m1/s1
• InChIKey: AMHAVMIBQCYROH-KUFNHGIGSA-N
• XLogP: 0.89
• TPSA: 318.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.80
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate?

The IUPAC name of (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate (CID 163425660) is (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate.

What is the SMILES notation for (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate?

The canonical SMILES for (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(C3OC(CNC(=O)C(F)(F)F)=CC[C@H]3NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate?

The InChIKey is AMHAVMIBQCYROH-KUFNHGIGSA-N. The full InChI is InChI=1S/C37H46F3N7O15/c1-36(53)17-60-32(28(49)31(36)42-2)62-29-23(41)13-25(45-35(52)59-16-19-5-9-21(10-6-19)47(56)57)26(27(29)48)30-24(12-11-22(61-30)14-43-33(50)37(38,39)40)44-34(51)58-15-18-3-7-20(8-4-18)46(54)55/h3-11,23-32,42,48-49,53H,12-17,41H2,1-2H3,(H,43,50)(H,44,51)(H,45,52)/t23-,24-,25+,26?,27+,28-,29+,30?,31-,32-,36+/m1/s1.

What are the key properties of (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate?

(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 885.80 g/mol, XLogP of 0.89, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2S,3S,4R,6S)-4-amino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-6-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 163425660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).