5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid

C98H157N19O28S2 — CID 146386606

About 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid

5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid (PubChem CID 146386606) has the molecular formula C98H157N19O28S2 and a molecular weight of 2113.57 g/mol. Its IUPAC name is 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid
• PubChem CID: 146386606
• Molecular Formula: C98H157N19O28S2
• Molecular Weight: 2113.57 g/mol
• Exact Mass: 2112.09
• IUPAC Name: 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCC(=O)O)NC(=O)CCCC(=O)O)NC(=O)CNC(=O)C(CCCCNC(=O)CCCC(=O)O)NC(=O)CCCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NCC1CCCCCC1
• InChI: InChI=1S/C98H157N19O28S2/c1-97(2,3)144-64-46-44-62(45-47-64)53-70(92(139)104-54-63-27-9-7-8-10-28-63)114-93(140)69(33-16-20-48-99-74(118)35-12-11-34-73-87-71(59-147-73)115-95(142)116-87)113-81(125)57-107-91(138)68(112-82(126)58-108-94(141)72-60-146-61-117(72)96(143)145-98(4,5)6)32-17-22-52-103-88(135)65(111-80(124)56-106-90(137)67(110-78(122)39-26-43-86(133)134)31-14-19-50-101-76(120)37-24-41-84(129)130)29-15-21-51-102-79(123)55-105-89(136)66(109-77(121)38-25-42-85(131)132)30-13-18-49-100-75(119)36-23-40-83(127)128/h44-47,63,65-73,87H,7-43,48-61H2,1-6H3,(H,99,118)(H,100,119)(H,101,120)(H,102,123)(H,103,135)(H,104,139)(H,105,136)(H,106,137)(H,107,138)(H,108,141)(H,109,121)(H,110,122)(H,111,124)(H,112,126)(H,113,125)(H,114,140)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H2,115,116,142)/t65-,66-,67?,68-,69-,70?,71?,72-,73-,87?/m0/s1
• InChIKey: QVAGEPXDHLKWHL-IZVVZCTNSA-N
• XLogP: 2.35
• TPSA: 694.70 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 72
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid (CID 146386606) is 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCC(=O)O)NC(=O)CCCC(=O)O)NC(=O)CNC(=O)C(CCCCNC(=O)CCCC(=O)O)NC(=O)CCCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NCC1CCCCCC1.

What is the InChIKey of 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid?

The InChIKey is QVAGEPXDHLKWHL-IZVVZCTNSA-N. The full InChI is InChI=1S/C98H157N19O28S2/c1-97(2,3)144-64-46-44-62(45-47-64)53-70(92(139)104-54-63-27-9-7-8-10-28-63)114-93(140)69(33-16-20-48-99-74(118)35-12-11-34-73-87-71(59-147-73)115-95(142)116-87)113-81(125)57-107-91(138)68(112-82(126)58-108-94(141)72-60-146-61-117(72)96(143)145-98(4,5)6)32-17-22-52-103-88(135)65(111-80(124)56-106-90(137)67(110-78(122)39-26-43-86(133)134)31-14-19-50-101-76(120)37-24-41-84(129)130)29-15-21-51-102-79(123)55-105-89(136)66(109-77(121)38-25-42-85(131)132)30-13-18-49-100-75(119)36-23-40-83(127)128/h44-47,63,65-73,87H,7-43,48-61H2,1-6H3,(H,99,118)(H,100,119)(H,101,120)(H,102,123)(H,103,135)(H,104,139)(H,105,136)(H,106,137)(H,107,138)(H,108,141)(H,109,121)(H,110,122)(H,111,124)(H,112,126)(H,113,125)(H,114,140)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H2,115,116,142)/t65-,66-,67?,68-,69-,70?,71?,72-,73-,87?/m0/s1.

What are the key properties of 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid?

5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid has a molecular weight of 2113.57 g/mol, XLogP of 2.35, 72 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5S)-6-[[2-[[(5S)-5-[[2-[2,6-bis(4-carboxybutanoylamino)hexanoylamino]acetyl]amino]-6-[[(5S)-6-[[2-[[(2S)-1-[[1-(cycloheptylmethylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(4-carboxybutanoylamino)-6-oxohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146386606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).