methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 58359814) has the molecular formula C46H52N6O10S2 and a molecular weight of 913.09 g/mol. Its IUPAC name is methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name	methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID	58359814
Molecular Formula	C46H52N6O10S2
Molecular Weight	913.09 g/mol
Exact Mass	912.32
IUPAC Name	methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILES	C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2cccnc23)CN1C(=O)C(Cc1nc(C)c(C(=O)OC)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C46H52N6O10S2/c1-9-27-21-46(27,44(56)51-64(57,58)30-16-17-30)22-33(53)32-19-29(23-52(32)42(54)31(45(5,6)7)20-35-48-25(4)39(63-35)43(55)59-8)61-41-38-37(36-34(62-38)11-10-18-47-36)49-40(50-41)26-12-14-28(15-13-26)60-24(2)3/h9-15,18,24,27,29-32H,1,16-17,19-23H2,2-8H3,(H,51,56)/t27-,29-,31?,32+,46-/m1/s1
InChIKey	YPOTYCSNUGLYLO-KAFKNVBYSA-N
XLogP	6.79
TPSA	210.08 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	16
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.09
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 58359814) is methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2cccnc23)CN1C(=O)C(Cc1nc(C)c(C(=O)OC)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is YPOTYCSNUGLYLO-KAFKNVBYSA-N. The full InChI is InChI=1S/C46H52N6O10S2/c1-9-27-21-46(27,44(56)51-64(57,58)30-16-17-30)22-33(53)32-19-29(23-52(32)42(54)31(45(5,6)7)20-35-48-25(4)39(63-35)43(55)59-8)61-41-38-37(36-34(62-38)11-10-18-47-36)49-40(50-41)26-12-14-28(15-13-26)60-24(2)3/h9-15,18,24,27,29-32H,1,16-17,19-23H2,2-8H3,(H,51,56)/t27-,29-,31?,32+,46-/m1/s1.

What are the key properties of methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate?

Where does this data come from?

All data for methyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-(4-propan-2-yloxyphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58359814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).