N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide

C49H63N9O9S — CID 170074097

About N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide

N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide (PubChem CID 170074097) has the molecular formula C49H63N9O9S and a molecular weight of 954.16 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide
• PubChem CID: 170074097
• Molecular Formula: C49H63N9O9S
• Molecular Weight: 954.16 g/mol
• Exact Mass: 953.45
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide
• SMILES: C=CC(=O)N1CC2(C1)OCCN2C(=O)N(C)[C@H](C(=O)N[C@H]1Cc2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@]2(O)CCCN(N2)C1=O)C(C)C
• InChI: InChI=1S/C49H63N9O9S/c1-10-39(59)55-26-48(27-55)57(20-21-67-48)46(63)54(8)41(29(3)4)43(60)52-35-23-38-51-36(25-68-38)31-15-16-37-33(22-31)34(42(56(37)11-2)32-14-12-18-50-40(32)30(5)65-9)24-47(6,7)28-66-45(62)49(64)17-13-19-58(53-49)44(35)61/h10,12,14-16,18,22,25,29-30,35,41,53,64H,1,11,13,17,19-21,23-24,26-28H2,2-9H3,(H,52,60)/t30-,35-,41-,49-/m0/s1
• InChIKey: LQBQUPCMRKJRSZ-QJEMKVTBSA-N
• XLogP: 4.66
• TPSA: 201.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.16
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide (CID 170074097) is N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide is C=CC(=O)N1CC2(C1)OCCN2C(=O)N(C)[C@H](C(=O)N[C@H]1Cc2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@]2(O)CCCN(N2)C1=O)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide?

The InChIKey is LQBQUPCMRKJRSZ-QJEMKVTBSA-N. The full InChI is InChI=1S/C49H63N9O9S/c1-10-39(59)55-26-48(27-55)57(20-21-67-48)46(63)54(8)41(29(3)4)43(60)52-35-23-38-51-36(25-68-38)31-15-16-37-33(22-31)34(42(56(37)11-2)32-14-12-18-50-40(32)30(5)65-9)24-47(6,7)28-66-45(62)49(64)17-13-19-58(53-49)44(35)61/h10,12,14-16,18,22,25,29-30,35,41,53,64H,1,11,13,17,19-21,23-24,26-28H2,2-9H3,(H,52,60)/t30-,35-,41-,49-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide?

N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide has a molecular weight of 954.16 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-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-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.4]octane-8-carboxamide is sourced from PubChem (CID 170074097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).