(2S)-2-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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

C53H66ClF5N10O7S — CID 170605027

About (2S)-2-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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 170605027) has the molecular formula C53H66ClF5N10O7S and a molecular weight of 1117.68 g/mol. Its IUPAC name is (2S)-2-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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: 170605027
• Molecular Formula: C53H66ClF5N10O7S
• Molecular Weight: 1117.68 g/mol
• Exact Mass: 1116.44
• IUPAC Name: (2S)-2-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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: CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H](F)Cl)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H66ClF5N10O7S/c1-29(2)43(67-14-11-52(50(67)74)10-13-66(26-52)48(72)45(54)56)46(70)62-38-22-41-61-39(25-77-41)33-20-32-35(23-51(4,5)28-76-49(73)37-9-8-12-69(63-37)47(38)71)44(68(27-53(57,58)59)40(32)21-36(33)55)34-19-31(24-60-42(34)30(3)75-7)65-17-15-64(6)16-18-65/h19-21,24-25,29-30,37-38,43,45,63H,8-18,22-23,26-28H2,1-7H3,(H,62,70)/t30-,37-,38-,43-,45-,52-/m0/s1
• InChIKey: KLVLIDYWOZAMTM-OJSOWSCSSA-N
• XLogP: 6.65
• TPSA: 174.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.68
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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 170605027) is (2S)-2-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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 CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H](F)Cl)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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 KLVLIDYWOZAMTM-OJSOWSCSSA-N. The full InChI is InChI=1S/C53H66ClF5N10O7S/c1-29(2)43(67-14-11-52(50(67)74)10-13-66(26-52)48(72)45(54)56)46(70)62-38-22-41-61-39(25-77-41)33-20-32-35(23-51(4,5)28-76-49(73)37-9-8-12-69(63-37)47(38)71)44(68(27-53(57,58)59)40(32)21-36(33)55)34-19-31(24-60-42(34)30(3)75-7)65-17-15-64(6)16-18-65/h19-21,24-25,29-30,37-38,43,45,63H,8-18,22-23,26-28H2,1-7H3,(H,62,70)/t30-,37-,38-,43-,45-,52-/m0/s1.

What are the key properties of (2S)-2-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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 1117.68 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-7-[(2R)-2-chloro-2-fluoroacetyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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 170605027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).