(2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide

C54H72ClFN10O7S — CID 167483951

About (2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide

(2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide (PubChem CID 167483951) has the molecular formula C54H72ClFN10O7S and a molecular weight of 1059.75 g/mol. Its IUPAC name is (2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide
• PubChem CID: 167483951
• Molecular Formula: C54H72ClFN10O7S
• Molecular Weight: 1059.75 g/mol
• Exact Mass: 1058.50
• IUPAC Name: (2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CCCC3(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/C54H72ClFN10O7S/c1-9-64-42-14-13-34-24-36(42)38(46(64)37-25-35(28-57-44(37)33(4)72-8)62-22-20-61(7)21-23-62)27-53(5,6)31-73-51(70)39-12-10-18-66(60-39)49(68)40(26-43-58-41(34)29-74-43)59-48(67)45(32(2)3)65-17-11-15-54(52(65)71)16-19-63(30-54)50(69)47(55)56/h13-14,24-25,28-29,32-33,39-40,45,47,60H,9-12,15-23,26-27,30-31H2,1-8H3,(H,59,67)/t33-,39-,40-,45-,47-,54?/m0/s1
• InChIKey: OAPLJOAHGXMMOV-ZJWOVEBOSA-N
• XLogP: 6.35
• TPSA: 174.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.75
LogP ≤ 5	6.35
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-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide (CID 167483951) is (2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CCCC3(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-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

The InChIKey is OAPLJOAHGXMMOV-ZJWOVEBOSA-N. The full InChI is InChI=1S/C54H72ClFN10O7S/c1-9-64-42-14-13-34-24-36(42)38(46(64)37-25-35(28-57-44(37)33(4)72-8)62-22-20-61(7)21-23-62)27-53(5,6)31-73-51(70)39-12-10-18-66(60-39)49(68)40(26-43-58-41(34)29-74-43)59-48(67)45(32(2)3)65-17-11-15-54(52(65)71)16-19-63(30-54)50(69)47(55)56/h13-14,24-25,28-29,32-33,39-40,45,47,60H,9-12,15-23,26-27,30-31H2,1-8H3,(H,59,67)/t33-,39-,40-,45-,47-,54?/m0/s1.

What are the key properties of (2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

(2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide has a molecular weight of 1059.75 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2R)-2-chloro-2-fluoroacetyl]-6-oxo-2,7-diazaspiro[4.5]decan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methylbutanamide is sourced from PubChem (CID 167483951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).