5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C56H68ClN9O11S — CID 171638506

About 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 171638506) has the molecular formula C56H68ClN9O11S and a molecular weight of 1110.73 g/mol. Its IUPAC name is 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 171638506
• Molecular Formula: C56H68ClN9O11S
• Molecular Weight: 1110.73 g/mol
• Exact Mass: 1109.44
• IUPAC Name: 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3cc(-c4ccc(OC/C(N)=C/N(N)CCOCCOCCOCCOCC(=O)NC(C(=O)N5CCCC5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C56H68ClN9O11S/c1-35-8-15-42(27-43(35)54(70)71)77-55-62-46-28-44(45(57)29-47(46)63-55)38-13-16-41(17-14-38)76-32-40(58)31-65(59)19-20-72-21-22-73-23-24-74-25-26-75-33-49(67)64-51(56(3,4)5)53(69)66-18-6-7-48(66)52(68)60-30-37-9-11-39(12-10-37)50-36(2)61-34-78-50/h8-17,27-29,31,34,48,51H,6-7,18-26,30,32-33,58-59H2,1-5H3,(H,60,68)(H,62,63)(H,64,67)(H,70,71)/b40-31-
• InChIKey: GLZOQHBCMDVCDW-JLQWMSMUSA-N
• XLogP: 7.37
• TPSA: 268.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1110.73
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 171638506) is 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(OC/C(N)=C/N(N)CCOCCOCCOCCOCC(=O)NC(C(=O)N5CCCC5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)c(Cl)cc3[nH]2)cc1C(=O)O.

What is the InChIKey of 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is GLZOQHBCMDVCDW-JLQWMSMUSA-N. The full InChI is InChI=1S/C56H68ClN9O11S/c1-35-8-15-42(27-43(35)54(70)71)77-55-62-46-28-44(45(57)29-47(46)63-55)38-13-16-41(17-14-38)76-32-40(58)31-65(59)19-20-72-21-22-73-23-24-74-25-26-75-33-49(67)64-51(56(3,4)5)53(69)66-18-6-7-48(66)52(68)60-30-37-9-11-39(12-10-37)50-36(2)61-34-78-50/h8-17,27-29,31,34,48,51H,6-7,18-26,30,32-33,58-59H2,1-5H3,(H,60,68)(H,62,63)(H,64,67)(H,70,71)/b40-31-.

What are the key properties of 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 1110.73 g/mol, XLogP of 7.37, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 171638506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).