1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C60H91N5O12 — CID 158375938

About 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 158375938) has the molecular formula C60H91N5O12 and a molecular weight of 1074.41 g/mol. Its IUPAC name is 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 158375938
• Molecular Formula: C60H91N5O12
• Molecular Weight: 1074.41 g/mol
• Exact Mass: 1073.67
• IUPAC Name: 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• SMILES: C#CCC(OC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C)c1ccc(O[C@@H]2OC(C)[C@@H](C)[C@H](C)C2C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C60H91N5O12/c1-18-24-50(45-28-29-51(48(31-45)65(72)73)76-59-41(12)37(8)38(9)43(14)75-59)77-60(71)63(16)54(35(5)6)49(66)32-46(34(3)4)58(70)62(15)55(36(7)19-2)52(74-17)33-53(67)64-30-23-27-47(64)39(10)40(11)57(69)61-42(13)56(68)44-25-21-20-22-26-44/h1,20-22,25-26,28-29,31,34-43,46-47,50,52,54-56,59,68H,19,23-24,27,30,32-33H2,2-17H3,(H,61,69)/t36-,37-,38-,39+,40+,41?,42+,43?,46-,47-,50?,52+,54-,55-,56+,59-/m0/s1
• InChIKey: YXIWQJOWQDKQJY-GFNABQFWSA-N
• XLogP: 9.80
• TPSA: 207.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.41
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 158375938) is 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is C#CCC(OC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C)c1ccc(O[C@@H]2OC(C)[C@@H](C)[C@H](C)C2C)c([N+](=O)[O-])c1.

What is the InChIKey of 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is YXIWQJOWQDKQJY-GFNABQFWSA-N. The full InChI is InChI=1S/C60H91N5O12/c1-18-24-50(45-28-29-51(48(31-45)65(72)73)76-59-41(12)37(8)38(9)43(14)75-59)77-60(71)63(16)54(35(5)6)49(66)32-46(34(3)4)58(70)62(15)55(36(7)19-2)52(74-17)33-53(67)64-30-23-27-47(64)39(10)40(11)57(69)61-42(13)56(68)44-25-21-20-22-26-44/h1,20-22,25-26,28-29,31,34-43,46-47,50,52,54-56,59,68H,19,23-24,27,30,32-33H2,2-17H3,(H,61,69)/t36-,37-,38-,39+,40+,41?,42+,43?,46-,47-,50?,52+,54-,55-,56+,59-/m0/s1.

What are the key properties of 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1074.41 g/mol, XLogP of 9.80, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 158375938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).