(13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione

C56H73N9O7S — CID 167202204

About (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione

(13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione (PubChem CID 167202204) has the molecular formula C56H73N9O7S and a molecular weight of 1016.32 g/mol. Its IUPAC name is (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione.

Molecular Properties

• Compound Name: (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione
• PubChem CID: 167202204
• Molecular Formula: C56H73N9O7S
• Molecular Weight: 1016.32 g/mol
• Exact Mass: 1015.54
• IUPAC Name: (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)CC(C1CN1C(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)C#CC(C)(C)N(C)C)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C56H73N9O7S/c1-12-62-43-18-17-36-27-38(43)40(49(62)37-15-13-23-57-47(37)35(4)71-11)29-54(5,6)33-72-52(69)41-16-14-24-65(59-41)50(67)39(28-45-58-42(36)31-73-45)44-30-64(44)51(68)48(34(2)3)63-26-22-56(53(63)70)21-25-61(32-56)46(66)19-20-55(7,8)60(9)10/h13,15,17-18,23,27,31,34-35,39,41,44,48,59H,12,14,16,21-22,24-26,28-30,32-33H2,1-11H3/t35-,39?,41-,44?,48-,56-,64?/m0/s1
• InChIKey: ZNARBMAPZJANCY-BZSNLLRKSA-N
• XLogP: 6.36
• TPSA: 162.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.32
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione?

The IUPAC name of (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione (CID 167202204) is (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione.

What is the SMILES notation for (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione?

The canonical SMILES for (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)CC(C1CN1C(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)C#CC(C)(C)N(C)C)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione?

The InChIKey is ZNARBMAPZJANCY-BZSNLLRKSA-N. The full InChI is InChI=1S/C56H73N9O7S/c1-12-62-43-18-17-36-27-38(43)40(49(62)37-15-13-23-57-47(37)35(4)71-11)29-54(5,6)33-72-52(69)41-16-14-24-65(59-41)50(67)39(28-45-58-42(36)31-73-45)44-30-64(44)51(68)48(34(2)3)63-26-22-56(53(63)70)21-25-61(32-56)46(66)19-20-55(7,8)60(9)10/h13,15,17-18,23,27,31,34-35,39,41,44,48,59H,12,14,16,21-22,24-26,28-30,32-33H2,1-11H3/t35-,39?,41-,44?,48-,56-,64?/m0/s1.

What are the key properties of (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione?

(13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione has a molecular weight of 1016.32 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-7-[1-[(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]aziridin-2-yl]-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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-hexaene-8,14-dione is sourced from PubChem (CID 167202204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).