N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide

C48H65N9O8S2 — CID 159022131

About N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide

N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 159022131) has the molecular formula C48H65N9O8S2 and a molecular weight of 960.24 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 159022131
• Molecular Formula: C48H65N9O8S2
• Molecular Weight: 960.24 g/mol
• Exact Mass: 959.44
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC3(C1)CS(=O)(=O)CCN3C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C48H65N9O8S2/c1-10-56-38-16-15-31-21-33(38)34(42(56)32-13-11-17-49-40(32)30(4)64-9)23-47(5,6)27-65-45(60)35-14-12-18-57(52-35)44(59)36(22-39-50-37(31)24-66-39)51-43(58)41(29(2)3)54(8)46(61)55-25-48(26-55)28-67(62,63)20-19-53(48)7/h11,13,15-17,21,24,29-30,35-36,41,52H,10,12,14,18-20,22-23,25-28H2,1-9H3,(H,51,58)/t30-,35-,36-,41-/m0/s1
• InChIKey: HBFPEFAFCNPCGQ-GKAFBNRZSA-N
• XLogP: 4.69
• TPSA: 188.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.24
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide (CID 159022131) is N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC3(C1)CS(=O)(=O)CCN3C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide?

The InChIKey is HBFPEFAFCNPCGQ-GKAFBNRZSA-N. The full InChI is InChI=1S/C48H65N9O8S2/c1-10-56-38-16-15-31-21-33(38)34(42(56)32-13-11-17-49-40(32)30(4)64-9)23-47(5,6)27-65-45(60)35-14-12-18-57(52-35)44(59)36(22-39-50-37(31)24-66-39)51-43(58)41(29(2)3)54(8)46(61)55-25-48(26-55)28-67(62,63)20-19-53(48)7/h11,13,15-17,21,24,29-30,35-36,41,52H,10,12,14,18-20,22-23,25-28H2,1-9H3,(H,51,58)/t30-,35-,36-,41-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide?

N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 960.24 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S,13S)-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,5-dimethyl-8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 159022131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).