N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide

C52H71N9O8S — CID 170071195

About N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide

N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide (PubChem CID 170071195) has the molecular formula C52H71N9O8S and a molecular weight of 982.26 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide
• PubChem CID: 170071195
• Molecular Formula: C52H71N9O8S
• Molecular Weight: 982.26 g/mol
• Exact Mass: 981.51
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide
• SMILES: C=CC(=O)N1CC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3Cc4nc(cs4)-c4ccc5c(c4)c(c(/C(C=C)=C(/N=C/C)[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@]4(O)CCCN(N4)C3=O)C(C)C)CC2)C1
• InChI: InChI=1S/C52H71N9O8S/c1-12-35(43(53-14-3)33(7)68-11)45-37-27-50(8,9)31-69-48(65)52(67)19-16-22-61(56-52)47(64)38(26-41-54-39(28-70-41)34-17-18-40(36(37)25-34)60(45)15-4)55-46(63)44(32(5)6)57(10)49(66)58-23-20-51(21-24-58)29-59(30-51)42(62)13-2/h12-14,17-18,25,28,32-33,38,44,56,67H,1-2,15-16,19-24,26-27,29-31H2,3-11H3,(H,55,63)/b43-35+,53-14+/t33-,38-,44-,52-/m0/s1
• InChIKey: YCVPVLRXTYDAJC-WHTRKTNWSA-N
• XLogP: 5.96
• TPSA: 191.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.26
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide (CID 170071195) is N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide is C=CC(=O)N1CC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3Cc4nc(cs4)-c4ccc5c(c4)c(c(/C(C=C)=C(/N=C/C)[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@]4(O)CCCN(N4)C3=O)C(C)C)CC2)C1.

What is the InChIKey of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The InChIKey is YCVPVLRXTYDAJC-WHTRKTNWSA-N. The full InChI is InChI=1S/C52H71N9O8S/c1-12-35(43(53-14-3)33(7)68-11)45-37-27-50(8,9)31-69-48(65)52(67)19-16-22-61(56-52)47(64)38(26-41-54-39(28-70-41)34-17-18-40(36(37)25-34)60(45)15-4)55-46(63)44(32(5)6)57(10)49(66)58-23-20-51(21-24-58)29-59(30-51)42(62)13-2/h12-14,17-18,25,28,32-33,38,44,56,67H,1-2,15-16,19-24,26-27,29-31H2,3-11H3,(H,55,63)/b43-35+,53-14+/t33-,38-,44-,52-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide?

N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide has a molecular weight of 982.26 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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-2,7-diazaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 170071195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).