tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid

C50H66N12O13S3 — CID 175968113

About tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid

tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid (PubChem CID 175968113) has the molecular formula C50H66N12O13S3 and a molecular weight of 1139.35 g/mol. Its IUPAC name is tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid
• PubChem CID: 175968113
• Molecular Formula: C50H66N12O13S3
• Molecular Weight: 1139.35 g/mol
• Exact Mass: 1138.40
• IUPAC Name: tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid
• SMILES: C#CCC(O)c1cnc(N(C(=O)O)C(C)(C)C)s1.COCc1cc(C(=O)Nc2ncc([C@@H]3C[C@H](OC(=O)NC4(C)CC4)CO3)s2)n(C)n1.COCc1cc(C(=O)Nc2ncc([C@H]3C[C@@H](N(C(=O)O)C4(C)CC4)CO3)s2)n(C)n1
• InChI: InChI=1S/2C19H25N5O5S.C12H16N2O3S/c1-19(4-5-19)22-18(26)29-12-7-14(28-10-12)15-8-20-17(30-15)21-16(25)13-6-11(9-27-3)23-24(13)2;1-19(4-5-19)24(18(26)27)12-7-14(29-10-12)15-8-20-17(30-15)21-16(25)13-6-11(9-28-3)22-23(13)2;1-5-6-8(15)9-7-13-10(18-9)14(11(16)17)12(2,3)4/h6,8,12,14H,4-5,7,9-10H2,1-3H3,(H,22,26)(H,20,21,25);6,8,12,14H,4-5,7,9-10H2,1-3H3,(H,26,27)(H,20,21,25);1,7-8,15H,6H2,2-4H3,(H,16,17)/t2*12-,14-;/m01./s1
• InChIKey: QNPKZVUQQROFLM-QMWWPGJMSA-N
• XLogP: 7.50
• TPSA: 309.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.35
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid?

The IUPAC name of tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid (CID 175968113) is tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid.

What is the SMILES notation for tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid?

The canonical SMILES for tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid is C#CCC(O)c1cnc(N(C(=O)O)C(C)(C)C)s1.COCc1cc(C(=O)Nc2ncc([C@@H]3C[C@H](OC(=O)NC4(C)CC4)CO3)s2)n(C)n1.COCc1cc(C(=O)Nc2ncc([C@H]3C[C@@H](N(C(=O)O)C4(C)CC4)CO3)s2)n(C)n1.

What is the InChIKey of tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid?

The InChIKey is QNPKZVUQQROFLM-QMWWPGJMSA-N. The full InChI is InChI=1S/2C19H25N5O5S.C12H16N2O3S/c1-19(4-5-19)22-18(26)29-12-7-14(28-10-12)15-8-20-17(30-15)21-16(25)13-6-11(9-27-3)23-24(13)2;1-19(4-5-19)24(18(26)27)12-7-14(29-10-12)15-8-20-17(30-15)21-16(25)13-6-11(9-28-3)22-23(13)2;1-5-6-8(15)9-7-13-10(18-9)14(11(16)17)12(2,3)4/h6,8,12,14H,4-5,7,9-10H2,1-3H3,(H,22,26)(H,20,21,25);6,8,12,14H,4-5,7,9-10H2,1-3H3,(H,26,27)(H,20,21,25);1,7-8,15H,6H2,2-4H3,(H,16,17)/t2*12-,14-;/m01./s1.

What are the key properties of tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid?

tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid has a molecular weight of 1139.35 g/mol, XLogP of 7.50, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-(1-hydroxybut-3-ynyl)-1,3-thiazol-2-yl]carbamic acid;[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate;[(3R,5R)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl]-(1-methylcyclopropyl)carbamic acid is sourced from PubChem (CID 175968113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).