[4-[[(2S)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C99H163N17O31 — CID 178067471

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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 178067471) has the molecular formula C99H163N17O31 and a molecular weight of 2087.48 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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: 178067471
• Molecular Formula: C99H163N17O31
• Molecular Weight: 2087.48 g/mol
• Exact Mass: 2086.17
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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)N1CCC[C@H]1[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](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCC(=O)Nc2cnnn2CCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C99H163N17O31/c1-15-62(8)85(75(141-13)52-81(127)114-41-25-30-70(114)91(142-14)63(9)92(133)103-64(10)86(128)66-26-18-16-19-27-66)111(11)97(138)83(60(4)5)109-96(137)84(61(6)7)112(12)99(140)147-58-65-33-35-67(36-34-65)104-93(134)69(29-24-39-101-98(100)139)106-95(136)82(59(2)3)108-94(135)68(105-77(123)31-20-17-23-40-115-79(125)37-38-80(115)126)28-21-22-32-78(124)107-76-53-102-110-116(76)43-45-144-47-49-146-51-50-145-48-46-143-44-42-113(54-71(119)87(129)89(131)73(121)56-117)55-72(120)88(130)90(132)74(122)57-118/h16,18-19,26-27,33-38,53,59-64,68-75,82-91,117-122,128-132H,15,17,20-25,28-32,39-52,54-58H2,1-14H3,(H,103,133)(H,104,134)(H,105,123)(H,106,136)(H,107,124)(H,108,135)(H,109,137)(H3,100,101,139)/t62-,63+,64-,68-,69-,70-,71-,72-,73+,74+,75-,82-,83-,84-,85-,86-,87+,88+,89+,90+,91+/m0/s1
• InChIKey: JXOOARYKFLRZHE-FKSIEOPRSA-N
• XLogP: -1.41
• TPSA: 678.22 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 35
• Rotatable Bonds: 73
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2087.48
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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 178067471) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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)N1CCC[C@H]1[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](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCC(=O)Nc2cnnn2CCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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 JXOOARYKFLRZHE-FKSIEOPRSA-N. The full InChI is InChI=1S/C99H163N17O31/c1-15-62(8)85(75(141-13)52-81(127)114-41-25-30-70(114)91(142-14)63(9)92(133)103-64(10)86(128)66-26-18-16-19-27-66)111(11)97(138)83(60(4)5)109-96(137)84(61(6)7)112(12)99(140)147-58-65-33-35-67(36-34-65)104-93(134)69(29-24-39-101-98(100)139)106-95(136)82(59(2)3)108-94(135)68(105-77(123)31-20-17-23-40-115-79(125)37-38-80(115)126)28-21-22-32-78(124)107-76-53-102-110-116(76)43-45-144-47-49-146-51-50-145-48-46-143-44-42-113(54-71(119)87(129)89(131)73(121)56-117)55-72(120)88(130)90(132)74(122)57-118/h16,18-19,26-27,33-38,53,59-64,68-75,82-91,117-122,128-132H,15,17,20-25,28-32,39-52,54-58H2,1-14H3,(H,103,133)(H,104,134)(H,105,123)(H,106,136)(H,107,124)(H,108,135)(H,109,137)(H3,100,101,139)/t62-,63+,64-,68-,69-,70-,71-,72-,73+,74+,75-,82-,83-,84-,85-,86-,87+,88+,89+,90+,91+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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 2087.48 g/mol, XLogP of -1.41, 73 rotatable bonds, 20 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-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 178067471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).