2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide

C52H65N9O7S — CID 177219784

About 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide

2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 177219784) has the molecular formula C52H65N9O7S and a molecular weight of 960.21 g/mol. Its IUPAC name is 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 177219784
• Molecular Formula: C52H65N9O7S
• Molecular Weight: 960.21 g/mol
• Exact Mass: 959.47
• IUPAC Name: 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCCC13CN(C(C)=O)C3)(C1=C=C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H65N9O7S/c1-10-59-41-19-16-34-24-37(41)38(45(59)36-14-11-21-53-43(36)32(4)67-9)25-50(6,7)30-68-47(64)39-15-12-23-61(56-39)48(65)52(35-17-18-35,26-42-54-40(34)27-69-42)55-46(63)44(31(2)3)57(8)49(66)60-22-13-20-51(60)28-58(29-51)33(5)62/h11,14,16-17,19,21,24,27,31-32,39,44,56H,10,12-13,15,20,22-23,25-26,28-30H2,1-9H3,(H,55,63)/t32-,39-,44-,52-/m0/s1
• InChIKey: CZZWQTBFINAAAP-YALXGKQHSA-N
• XLogP: 6.44
• TPSA: 171.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.21
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide (CID 177219784) is 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCCC13CN(C(C)=O)C3)(C1=C=C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is CZZWQTBFINAAAP-YALXGKQHSA-N. The full InChI is InChI=1S/C52H65N9O7S/c1-10-59-41-19-16-34-24-37(41)38(45(59)36-14-11-21-53-43(36)32(4)67-9)25-50(6,7)30-68-47(64)39-15-12-23-61(56-39)48(65)52(35-17-18-35,26-42-54-40(34)27-69-42)55-46(63)44(31(2)3)57(8)49(66)60-22-13-20-51(60)28-58(29-51)33(5)62/h11,14,16-17,19,21,24,27,31-32,39,44,56H,10,12-13,15,20,22-23,25-26,28-30H2,1-9H3,(H,55,63)/t32-,39-,44-,52-/m0/s1.

What are the key properties of 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide?

2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 960.21 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[(2S)-1-[[(7S,13S)-7-cyclopropa-1,2-dien-1-yl-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,5-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 177219784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).