[4-[[(2S)-2-[[(2S)-2-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C107H168N18O25S — CID 176791461

About [4-[[(2S)-2-[[(2S)-2-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 176791461) has the molecular formula C107H168N18O25S and a molecular weight of 2138.69 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-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-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 176791461
• Molecular Formula: C107H168N18O25S
• Molecular Weight: 2138.69 g/mol
• Exact Mass: 2137.21
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CCCCc1nc2c(N)nc3cc(C4CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc5ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N6CCC[C@H]6[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c6ccccc6)OC)C(C)C)C(C)C)cc5)C(C)C)NC(=O)CCCCCN5C(=O)C=CC5=O)CC4)sc3c2[nH]1
• InChI: InChI=1S/C107H168N18O25S/c1-16-17-30-84-117-92-93(118-84)99(108)115-80-65-83(151-98(80)92)75-40-46-123(47-41-75)48-50-143-52-54-145-56-58-147-60-62-149-64-63-148-61-59-146-57-55-144-53-51-142-49-43-110-101(133)79(114-85(126)31-22-19-23-44-125-87(128)38-39-88(125)129)36-37-86(127)119-90(68(2)3)103(135)116-78(28-24-42-111-106(109)138)102(134)113-77-34-32-74(33-35-77)67-150-107(139)122(13)95(71(8)9)104(136)120-91(69(4)5)105(137)121(12)94(70(6)7)82(140-14)66-89(130)124-45-25-29-81(124)97(141-15)72(10)100(132)112-73(11)96(131)76-26-20-18-21-27-76/h18,20-21,26-27,32-35,38-39,65,68-73,75,78-79,81-82,90-91,94-97,131H,16-17,19,22-25,28-31,36-37,40-64,66-67H2,1-15H3,(H2,108,115)(H,110,133)(H,112,132)(H,113,134)(H,114,126)(H,116,135)(H,117,118)(H,119,127)(H,120,136)(H3,109,111,138)/t72-,73-,78+,79+,81+,82-,90+,91+,94+,95+,96-,97-/m1/s1
• InChIKey: ICBQQFCJJQZBPA-ODPUFMNASA-N
• XLogP: 7.49
• TPSA: 549.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 73
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2138.69
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

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-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-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-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 176791461) is [4-[[(2S)-2-[[(2S)-2-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-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-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-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-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CCCCc1nc2c(N)nc3cc(C4CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc5ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N6CCC[C@H]6[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c6ccccc6)OC)C(C)C)C(C)C)cc5)C(C)C)NC(=O)CCCCCN5C(=O)C=CC5=O)CC4)sc3c2[nH]1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is ICBQQFCJJQZBPA-ODPUFMNASA-N. The full InChI is InChI=1S/C107H168N18O25S/c1-16-17-30-84-117-92-93(118-84)99(108)115-80-65-83(151-98(80)92)75-40-46-123(47-41-75)48-50-143-52-54-145-56-58-147-60-62-149-64-63-148-61-59-146-57-55-144-53-51-142-49-43-110-101(133)79(114-85(126)31-22-19-23-44-125-87(128)38-39-88(125)129)36-37-86(127)119-90(68(2)3)103(135)116-78(28-24-42-111-106(109)138)102(134)113-77-34-32-74(33-35-77)67-150-107(139)122(13)95(71(8)9)104(136)120-91(69(4)5)105(137)121(12)94(70(6)7)82(140-14)66-89(130)124-45-25-29-81(124)97(141-15)72(10)100(132)112-73(11)96(131)76-26-20-18-21-27-76/h18,20-21,26-27,32-35,38-39,65,68-73,75,78-79,81-82,90-91,94-97,131H,16-17,19,22-25,28-31,36-37,40-64,66-67H2,1-15H3,(H2,108,115)(H,110,133)(H,112,132)(H,113,134)(H,114,126)(H,116,135)(H,117,118)(H,119,127)(H,120,136)(H3,109,111,138)/t72-,73-,78+,79+,81+,82-,90+,91+,94+,95+,96-,97-/m1/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 2138.69 g/mol, XLogP of 7.49, 73 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 176791461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).