(2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide

C55H72ClF5N10O7S — CID 174289550

About (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide

(2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (PubChem CID 174289550) has the molecular formula C55H72ClF5N10O7S and a molecular weight of 1147.75 g/mol. Its IUPAC name is (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide
• PubChem CID: 174289550
• Molecular Formula: C55H72ClF5N10O7S
• Molecular Weight: 1147.75 g/mol
• Exact Mass: 1146.49
• IUPAC Name: (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide
• SMILES: C=C(/C=N/C(=C/c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CCCC3(CCN(C(=O)[C@H](F)Cl)CC3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2)[C@H](C)OC)N1CCN(C)CC1
• InChI: InChI=1S/C55H72ClF5N10O7S/c1-32(2)46(69-15-10-12-54(52(69)76)13-17-68(18-14-54)50(74)47(56)58)48(72)64-41-26-45-63-42(29-79-45)36-23-35-37(27-53(5,6)31-78-51(75)39-11-9-16-71(65-39)49(41)73)44(70(30-55(59,60)61)43(35)24-38(36)57)25-40(34(4)77-8)62-28-33(3)67-21-19-66(7)20-22-67/h23-25,28-29,32,34,39,41,46-47,65H,3,9-22,26-27,30-31H2,1-2,4-8H3,(H,64,72)/b40-25+,62-28+/t34-,39-,41-,46-,47-/m0/s1
• InChIKey: PTYLPKQONRXSRF-CNHMTHAQSA-N
• XLogP: 7.11
• TPSA: 174.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.75
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (CID 174289550) is (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide is C=C(/C=N/C(=C/c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CCCC3(CCN(C(=O)[C@H](F)Cl)CC3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2)[C@H](C)OC)N1CCN(C)CC1.

What is the InChIKey of (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide?

The InChIKey is PTYLPKQONRXSRF-CNHMTHAQSA-N. The full InChI is InChI=1S/C55H72ClF5N10O7S/c1-32(2)46(69-15-10-12-54(52(69)76)13-17-68(18-14-54)50(74)47(56)58)48(72)64-41-26-45-63-42(29-79-45)36-23-35-37(27-53(5,6)31-78-51(75)39-11-9-16-71(65-39)49(41)73)44(70(30-55(59,60)61)43(35)24-38(36)57)25-40(34(4)77-8)62-28-33(3)67-21-19-66(7)20-22-67/h23-25,28-29,32,34,39,41,46-47,65H,3,9-22,26-27,30-31H2,1-2,4-8H3,(H,64,72)/b40-25+,62-28+/t34-,39-,41-,46-,47-/m0/s1.

What are the key properties of (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide?

(2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide has a molecular weight of 1147.75 g/mol, XLogP of 7.11, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]-N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-[2-(4-methylpiperazin-1-yl)prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide is sourced from PubChem (CID 174289550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).