(2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide

C57H80F3N11O6 — CID 167561329

About (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide

(2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide (PubChem CID 167561329) has the molecular formula C57H80F3N11O6 and a molecular weight of 1072.33 g/mol. Its IUPAC name is (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide
• PubChem CID: 167561329
• Molecular Formula: C57H80F3N11O6
• Molecular Weight: 1072.33 g/mol
• Exact Mass: 1071.62
• IUPAC Name: (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide
• SMILES: CC(C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C(C)C)N3CC[C@]4(CCN(C(=O)[C@H]5CN5)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C57H80F3N11O6/c1-35(2)48-42(25-39(28-62-48)66-20-18-65(19-21-66)37-9-10-37)50-43-27-55(5,6)34-77-54(75)44-8-7-15-71(64-44)53(74)45(26-40-30-67(22-23-76-40)38-11-12-47(41(43)24-38)70(50)33-57(58,59)60)63-51(72)49(36(3)4)68-16-13-56(31-68)14-17-69(32-56)52(73)46-29-61-46/h11-12,24-25,28,35-37,40,44-46,49,61,64H,7-10,13-23,26-27,29-34H2,1-6H3,(H,63,72)/t40-,44-,45-,46+,49-,56-/m0/s1
• InChIKey: ZCARVRHVELYRFF-SIHISEKYSA-N
• XLogP: 5.30
• TPSA: 170.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.33
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide (CID 167561329) is (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide is CC(C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C(C)C)N3CC[C@]4(CCN(C(=O)[C@H]5CN5)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The InChIKey is ZCARVRHVELYRFF-SIHISEKYSA-N. The full InChI is InChI=1S/C57H80F3N11O6/c1-35(2)48-42(25-39(28-62-48)66-20-18-65(19-21-66)37-9-10-37)50-43-27-55(5,6)34-77-54(75)44-8-7-15-71(64-44)53(74)45(26-40-30-67(22-23-76-40)38-11-12-47(41(43)24-38)70(50)33-57(58,59)60)63-51(72)49(36(3)4)68-16-13-56(31-68)14-17-69(32-56)52(73)46-29-61-46/h11-12,24-25,28,35-37,40,44-46,49,61,64H,7-10,13-23,26-27,29-34H2,1-6H3,(H,63,72)/t40-,44-,45-,46+,49-,56-/m0/s1.

What are the key properties of (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

(2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide has a molecular weight of 1072.33 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide is sourced from PubChem (CID 167561329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).