(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide

C60H79F3N12O7 — CID 178176942

About (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide

(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide (PubChem CID 178176942) has the molecular formula C60H79F3N12O7 and a molecular weight of 1137.36 g/mol. Its IUPAC name is (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide
• PubChem CID: 178176942
• Molecular Formula: C60H79F3N12O7
• Molecular Weight: 1137.36 g/mol
• Exact Mass: 1136.61
• IUPAC Name: (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide
• SMILES: CO[C@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1noc(n1)C[C@@H](NC(=O)[C@@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4C)C3)C1)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C60H79F3N12O7/c1-33(2)49(72-16-14-59(29-72)15-17-73(30-59)56(78)52-50(69(52)6)35-8-9-35)54(76)65-44-26-46-66-53(68-82-46)36-10-13-45-41(24-36)43(27-58(4,5)32-81-57(79)48-37-22-39(23-37)75(67-48)55(44)77)51(74(45)31-60(61,62)63)42-25-40(28-64-47(42)34(3)80-7)71-20-18-70(19-21-71)38-11-12-38/h10,13,24-25,28,33-35,37-39,44,48-50,52,67H,8-9,11-12,14-23,26-27,29-32H2,1-7H3,(H,65,76)/t34-,37?,39?,44-,48+,49-,50-,52-,59+,69?/m1/s1
• InChIKey: IRHFKJHUNVKPHD-MSXYKYDFSA-N
• XLogP: 6.00
• TPSA: 186.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.36
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide (CID 178176942) is (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide is CO[C@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1noc(n1)C[C@@H](NC(=O)[C@@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4C)C3)C1)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

The InChIKey is IRHFKJHUNVKPHD-MSXYKYDFSA-N. The full InChI is InChI=1S/C60H79F3N12O7/c1-33(2)49(72-16-14-59(29-72)15-17-73(30-59)56(78)52-50(69(52)6)35-8-9-35)54(76)65-44-26-46-66-53(68-82-46)36-10-13-45-41(24-36)43(27-58(4,5)32-81-57(79)48-37-22-39(23-37)75(67-48)55(44)77)51(74(45)31-60(61,62)63)42-25-40(28-64-47(42)34(3)80-7)71-20-18-70(19-21-71)38-11-12-38/h10,13,24-25,28,33-35,37-39,44,48-50,52,67H,8-9,11-12,14-23,26-27,29-32H2,1-7H3,(H,65,76)/t34-,37?,39?,44-,48+,49-,50-,52-,59+,69?/m1/s1.

What are the key properties of (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide has a molecular weight of 1137.36 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-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)-4,15-dioxa-3,9,21,27,29-pentazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methylbutanamide is sourced from PubChem (CID 178176942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).