(2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide

C59H79F3N12O8S — CID 167212791

About (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide

(2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide (PubChem CID 167212791) has the molecular formula C59H79F3N12O8S and a molecular weight of 1173.42 g/mol. Its IUPAC name is (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide
• PubChem CID: 167212791
• Molecular Formula: C59H79F3N12O8S
• Molecular Weight: 1173.42 g/mol
• Exact Mass: 1172.58
• IUPAC Name: (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CCOC3(CN(C(=O)[C@H]4CN4CC(=O)N(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C59H79F3N12O8S/c1-35(2)51(70-20-21-82-58(30-70)31-72(32-58)55(78)47-27-71(47)28-49(75)67(6)7)53(76)65-44-24-48-64-45(29-83-48)37-11-14-46-40(22-37)42(25-57(4,5)34-81-56(79)43-10-9-15-74(66-43)54(44)77)52(73(46)33-59(60,61)62)41-23-39(26-63-50(41)36(3)80-8)69-18-16-68(17-19-69)38-12-13-38/h11,14,22-23,26,29,35-36,38,43-44,47,51,66H,9-10,12-13,15-21,24-25,27-28,30-34H2,1-8H3,(H,65,76)/t36-,43-,44-,47+,51-,71?/m0/s1
• InChIKey: FJYONFCZAJZLPC-WBPBVZNQSA-N
• XLogP: 4.74
• TPSA: 190.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.42
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide (CID 167212791) is (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CCOC3(CN(C(=O)[C@H]4CN4CC(=O)N(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide?

The InChIKey is FJYONFCZAJZLPC-WBPBVZNQSA-N. The full InChI is InChI=1S/C59H79F3N12O8S/c1-35(2)51(70-20-21-82-58(30-70)31-72(32-58)55(78)47-27-71(47)28-49(75)67(6)7)53(76)65-44-24-48-64-45(29-83-48)37-11-14-46-40(22-37)42(25-57(4,5)34-81-56(79)43-10-9-15-74(66-43)54(44)77)52(73(46)33-59(60,61)62)41-23-39(26-63-50(41)36(3)80-8)69-18-16-68(17-19-69)38-12-13-38/h11,14,22-23,26,29,35-36,38,43-44,47,51,66H,9-10,12-13,15-21,24-25,27-28,30-34H2,1-8H3,(H,65,76)/t36-,43-,44-,47+,51-,71?/m0/s1.

What are the key properties of (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide?

(2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide has a molecular weight of 1173.42 g/mol, XLogP of 4.74, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[2-[(2R)-1-[2-(dimethylamino)-2-oxoethyl]aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-3-methylbutanamide is sourced from PubChem (CID 167212791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).