(2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide

C37H46ClN5O5S — CID 174072698

About (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide

(2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide (PubChem CID 174072698) has the molecular formula C37H46ClN5O5S and a molecular weight of 708.33 g/mol. Its IUPAC name is (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide
• PubChem CID: 174072698
• Molecular Formula: C37H46ClN5O5S
• Molecular Weight: 708.33 g/mol
• Exact Mass: 707.29
• IUPAC Name: (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide
• SMILES: C=CCCCS(=O)(=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C)OC)Cc1ccc(Cl)cc1[C@H]1C[C@H]1CCO2)NC(=O)c1cnn(C)c1
• InChI: InChI=1S/C37H46ClN5O5S/c1-5-6-7-16-49(46,41-37(45)29-20-39-42(3)21-29)40-36(44)26-10-13-35-34(18-26)43(22-27-9-12-31(27)24(2)47-4)23-28-8-11-30(38)19-33(28)32-17-25(32)14-15-48-35/h5,8,10-11,13,18-21,24-25,27,31-32H,1,6-7,9,12,14-17,22-23H2,2-4H3,(H,40,41,44,45,46)/t24-,25+,27-,31-,32-,49?/m0/s1
• InChIKey: FNDFZPFDZOPFGI-OZWZIAEISA-N
• XLogP: 6.95
• TPSA: 115.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.33
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide?

The IUPAC name of (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide (CID 174072698) is (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide.

What is the SMILES notation for (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide?

The canonical SMILES for (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide is C=CCCCS(=O)(=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C)OC)Cc1ccc(Cl)cc1[C@H]1C[C@H]1CCO2)NC(=O)c1cnn(C)c1.

What is the InChIKey of (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide?

The InChIKey is FNDFZPFDZOPFGI-OZWZIAEISA-N. The full InChI is InChI=1S/C37H46ClN5O5S/c1-5-6-7-16-49(46,41-37(45)29-20-39-42(3)21-29)40-36(44)26-10-13-35-34(18-26)43(22-27-9-12-31(27)24(2)47-4)23-28-8-11-30(38)19-33(28)32-17-25(32)14-15-48-35/h5,8,10-11,13,18-21,24-25,27,31-32H,1,6-7,9,12,14-17,22-23H2,2-4H3,(H,40,41,44,45,46)/t24-,25+,27-,31-,32-,49?/m0/s1.

What are the key properties of (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide?

(2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide has a molecular weight of 708.33 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-19-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyethyl]cyclobutyl]methyl]-N-[[(1-methylpyrazole-4-carbonyl)amino]-oxo-pent-4-enyl-λ6-sulfanylidene]-7-oxa-14-azatetracyclo[14.4.0.02,4.08,13]icosa-1(16),8(13),9,11,17,19-hexaene-11-carboxamide is sourced from PubChem (CID 174072698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).