[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C74H113N15O17S — CID 163607662

About [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 163607662) has the molecular formula C74H113N15O17S and a molecular weight of 1516.87 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 163607662
• Molecular Formula: C74H113N15O17S
• Molecular Weight: 1516.87 g/mol
• Exact Mass: 1515.82
• IUPAC Name: [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N(CC)C[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCn2cc(CNC(=O)CCCC#Cc3cnc(S(C)(=O)=O)nc3)nn2)cc1)C(C)C
• InChI: InChI=1S/C74H113N15O17S/c1-15-50(7)67(59(102-12)39-64(93)88(16-2)44-60(103-13)51(8)69(95)80-52(9)68(94)55-26-20-18-21-27-55)86(10)72(98)65(48(3)4)83-71(97)66(49(5)6)87(11)74(99)106-45-53-30-32-56(33-31-53)81-70(96)58(28-23-24-34-75)82-63(92)47-105-46-62(91)76-35-37-104-38-36-89-43-57(84-85-89)42-77-61(90)29-22-17-19-25-54-40-78-73(79-41-54)107(14,100)101/h18,20-21,26-27,30-33,40-41,43,48-52,58-60,65-68,94H,15-17,22-24,28-29,34-39,42,44-47,75H2,1-14H3,(H,76,91)(H,77,90)(H,80,95)(H,81,96)(H,82,92)(H,83,97)/t50-,51+,52+,58-,59+,60-,65-,66-,67-,68+/m0/s1
• InChIKey: HDDWKGBJJPJJTQ-DBCLACRMSA-N
• XLogP: 3.46
• TPSA: 418.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.87
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 163607662) is [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N(CC)C[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCn2cc(CNC(=O)CCCC#Cc3cnc(S(C)(=O)=O)nc3)nn2)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is HDDWKGBJJPJJTQ-DBCLACRMSA-N. The full InChI is InChI=1S/C74H113N15O17S/c1-15-50(7)67(59(102-12)39-64(93)88(16-2)44-60(103-13)51(8)69(95)80-52(9)68(94)55-26-20-18-21-27-55)86(10)72(98)65(48(3)4)83-71(97)66(49(5)6)87(11)74(99)106-45-53-30-32-56(33-31-53)81-70(96)58(28-23-24-34-75)82-63(92)47-105-46-62(91)76-35-37-104-38-36-89-43-57(84-85-89)42-77-61(90)29-22-17-19-25-54-40-78-73(79-41-54)107(14,100)101/h18,20-21,26-27,30-33,40-41,43,48-52,58-60,65-68,94H,15-17,22-24,28-29,34-39,42,44-47,75H2,1-14H3,(H,76,91)(H,77,90)(H,80,95)(H,81,96)(H,82,92)(H,83,97)/t50-,51+,52+,58-,59+,60-,65-,66-,67-,68+/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1516.87 g/mol, XLogP of 3.46, 47 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 163607662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).