2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid

C44H46ClF10N8O10PS — CID 168914585

About 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid

2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid (PubChem CID 168914585) has the molecular formula C44H46ClF10N8O10PS and a molecular weight of 1135.37 g/mol. Its IUPAC name is 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid
• PubChem CID: 168914585
• Molecular Formula: C44H46ClF10N8O10PS
• Molecular Weight: 1135.37 g/mol
• Exact Mass: 1134.23
• IUPAC Name: 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid
• SMILES: CSN(C(=O)C(C)(C)CCN(CC(=O)O)C(=O)OCOP(=O)(O)O)c1nn(CC(F)(F)F)c2c(-c3ccc(C)nc3C(Cc3cc(F)cc(F)c3)NC(=O)C/N=C3C(=C(\N)C(F)(F)F)/C[C@@H](C)C/3(F)F)ccc(Cl)c12
• InChI: InChI=1S/C44H46ClF10N8O10PS/c1-21-12-28(36(56)44(53,54)55)37(43(21,51)52)57-17-31(64)59-30(15-23-13-24(46)16-25(47)14-23)34-26(7-6-22(2)58-34)27-8-9-29(45)33-35(27)62(19-42(48,49)50)60-38(33)63(75-5)39(67)41(3,4)10-11-61(18-32(65)66)40(68)72-20-73-74(69,70)71/h6-9,13-14,16,21,30H,10-12,15,17-20,56H2,1-5H3,(H,59,64)(H,65,66)(H2,69,70,71)/b36-28-,57-37-/t21-,30?/m1/s1
• InChIKey: CVDPNSKHMIFHJE-FQBQNWFSSA-N
• XLogP: 8.81
• TPSA: 252.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.37
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid?

The IUPAC name of 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid (CID 168914585) is 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid.

What is the SMILES notation for 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid?

The canonical SMILES for 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid is CSN(C(=O)C(C)(C)CCN(CC(=O)O)C(=O)OCOP(=O)(O)O)c1nn(CC(F)(F)F)c2c(-c3ccc(C)nc3C(Cc3cc(F)cc(F)c3)NC(=O)C/N=C3C(=C(\N)C(F)(F)F)/C[C@@H](C)C/3(F)F)ccc(Cl)c12.

What is the InChIKey of 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid?

The InChIKey is CVDPNSKHMIFHJE-FQBQNWFSSA-N. The full InChI is InChI=1S/C44H46ClF10N8O10PS/c1-21-12-28(36(56)44(53,54)55)37(43(21,51)52)57-17-31(64)59-30(15-23-13-24(46)16-25(47)14-23)34-26(7-6-22(2)58-34)27-8-9-29(45)33-35(27)62(19-42(48,49)50)60-38(33)63(75-5)39(67)41(3,4)10-11-61(18-32(65)66)40(68)72-20-73-74(69,70)71/h6-9,13-14,16,21,30H,10-12,15,17-20,56H2,1-5H3,(H,59,64)(H,65,66)(H2,69,70,71)/b36-28-,57-37-/t21-,30?/m1/s1.

What are the key properties of 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid?

2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid has a molecular weight of 1135.37 g/mol, XLogP of 8.81, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[7-[2-[1-[[2-[[(3R,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-3,3-dimethyl-4-oxobutyl]-(phosphonooxymethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 168914585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).