(4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate

About (4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate

(4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate (PubChem CID 159869090) has the molecular formula C38H59N5O15 and a molecular weight of 825.91 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate.

Molecular Properties

Compound Name	(4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate
PubChem CID	159869090
Molecular Formula	C38H59N5O15
Molecular Weight	825.91 g/mol
Exact Mass	825.40
IUPAC Name	(4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate
SMILES	CCC[C@H](O)C(=O)N[C@@H]1C[C@H](C)[C@@H](O[C@H]2OC(CNC(=O)OCc3ccc([N+](=O)[O-])cc3)=CCC2NC(=O)OC(C)(C)C)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)C(NC)[C@H]1O
InChI	InChI=1S/C38H59N5O15/c1-8-9-26(44)32(47)41-25-16-20(2)29(27(45)30(25)57-34-28(46)31(39-7)38(6,50)19-54-34)56-33-24(42-36(49)58-37(3,4)5)15-14-23(55-33)17-40-35(48)53-18-21-10-12-22(13-11-21)43(51)52/h10-14,20,24-31,33-34,39,44-46,50H,8-9,15-19H2,1-7H3,(H,40,48)(H,41,47)(H,42,49)/t20-,24?,25+,26-,27-,28+,29+,30-,31?,33+,34+,38-/m0/s1
InChIKey	NSCKEVZFWFCWCC-TZEJZNDBSA-N
XLogP	1.22
TPSA	278.77 Å²
H-Bond Donors	8
H-Bond Acceptors	16
Rotatable Bonds	15
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.91
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate?

The IUPAC name of (4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate (CID 159869090) is (4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate.

What is the SMILES notation for (4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate?

The canonical SMILES for (4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate is CCC[C@H](O)C(=O)N[C@@H]1C[C@H](C)[C@@H](O[C@H]2OC(CNC(=O)OCc3ccc([N+](=O)[O-])cc3)=CCC2NC(=O)OC(C)(C)C)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)C(NC)[C@H]1O.

What is the InChIKey of (4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate?

The InChIKey is NSCKEVZFWFCWCC-TZEJZNDBSA-N. The full InChI is InChI=1S/C38H59N5O15/c1-8-9-26(44)32(47)41-25-16-20(2)29(27(45)30(25)57-34-28(46)31(39-7)38(6,50)19-54-34)56-33-24(42-36(49)58-37(3,4)5)15-14-23(55-33)17-40-35(48)53-18-21-10-12-22(13-11-21)43(51)52/h10-14,20,24-31,33-34,39,44-46,50H,8-9,15-19H2,1-7H3,(H,40,48)(H,41,47)(H,42,49)/t20-,24?,25+,26-,27-,28+,29+,30-,31?,33+,34+,38-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate?

Where does this data come from?

All data for (4-nitrophenyl)methyl N-[[(2S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methyl]carbamate is sourced from PubChem (CID 159869090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).