(3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide

C46H58N8O8S — CID 166115523

IUPAC(3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide
SMILESC=CS(=O)(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cncnc3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
InChIInChI=1S/C46H58N8O8S/c1-8-53-39-13-12-30-21-35(39)36(41(53)33-23-47-27-48-24-33)22-46(5,6)26-62-45(59)37-11-10-15-54(50-37)44(58)38(19-29-17-32(30)20-34(55)18-29)49-42(56)40(28(3)4)51(7)43(57)31-14-16-52(25-31)63(60,61)9-2/h9,12-13,17-18,20-21,23-24,27-28,31,37-38,40,50,55H,2,8,10-11,14-16,19,22,25-26H2,1,3-7H3,(H,49,56)/t31-,37-,38?,40-/m0/s1
InChIKeyPUAAXSRXMAYABG-UMYNMSLUSA-N
MW883.08 g/mol
LogP4.42
Rot. Bonds9

About (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 166115523) has the molecular formula C46H58N8O8S and a molecular weight of 883.08 g/mol. Its IUPAC name is (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide
PubChem CID166115523
Molecular FormulaC46H58N8O8S
Molecular Weight883.08 g/mol
Exact Mass882.41
IUPAC Name(3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide
SMILESC=CS(=O)(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cncnc3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
InChIInChI=1S/C46H58N8O8S/c1-8-53-39-13-12-30-21-35(39)36(41(53)33-23-47-27-48-24-33)22-46(5,6)26-62-45(59)37-11-10-15-54(50-37)44(58)38(19-29-17-32(30)20-34(55)18-29)49-42(56)40(28(3)4)51(7)43(57)31-14-16-52(25-31)63(60,61)9-2/h9,12-13,17-18,20-21,23-24,27-28,31,37-38,40,50,55H,2,8,10-11,14-16,19,22,25-26H2,1,3-7H3,(H,49,56)/t31-,37-,38?,40-/m0/s1
InChIKeyPUAAXSRXMAYABG-UMYNMSLUSA-N
XLogP4.42
TPSA196.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.08
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (CID 166115523) is (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide is C=CS(=O)(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cncnc3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.
What is the InChIKey of (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is PUAAXSRXMAYABG-UMYNMSLUSA-N. The full InChI is InChI=1S/C46H58N8O8S/c1-8-53-39-13-12-30-21-35(39)36(41(53)33-23-47-27-48-24-33)22-46(5,6)26-62-45(59)37-11-10-15-54(50-37)44(58)38(19-29-17-32(30)20-34(55)18-29)49-42(56)40(28(3)4)51(7)43(57)31-14-16-52(25-31)63(60,61)9-2/h9,12-13,17-18,20-21,23-24,27-28,31,37-38,40,50,55H,2,8,10-11,14-16,19,22,25-26H2,1,3-7H3,(H,49,56)/t31-,37-,38?,40-/m0/s1.
What are the key properties of (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?
(3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 883.08 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethenylsulfonyl-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-pyrimidin-5-yl-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166115523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).