[2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid

C42H49F2N9O11S — CID 140959756

About [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid

[2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid (PubChem CID 140959756) has the molecular formula C42H49F2N9O11S and a molecular weight of 925.97 g/mol. Its IUPAC name is [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid.

Molecular Properties

• Compound Name: [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid
• PubChem CID: 140959756
• Molecular Formula: C42H49F2N9O11S
• Molecular Weight: 925.97 g/mol
• Exact Mass: 925.32
• IUPAC Name: [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid
• SMILES: CC[C@@H](C(C)OC(=O)OC(C)OC(=O)CNS(=O)(=O)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C42H49F2N9O11S/c1-4-38(28(2)62-41(56)64-29(3)63-39(54)21-48-65(57,58)59)53-40(55)52(27-47-53)34-8-6-32(7-9-34)49-15-17-50(18-16-49)33-10-12-35(13-11-33)60-22-30-20-42(61-23-30,24-51-26-45-25-46-51)36-14-5-31(43)19-37(36)44/h5-14,19,25-30,38,48H,4,15-18,20-24H2,1-3H3,(H,57,58,59)/t28?,29?,30-,38+,42+/m1/s1
• InChIKey: GJYSXWVWQZVUET-HCVLZYDWSA-N
• XLogP: 4.02
• TPSA: 223.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.97
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid?

The IUPAC name of [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid (CID 140959756) is [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid.

What is the SMILES notation for [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid?

The canonical SMILES for [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid is CC[C@@H](C(C)OC(=O)OC(C)OC(=O)CNS(=O)(=O)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid?

The InChIKey is GJYSXWVWQZVUET-HCVLZYDWSA-N. The full InChI is InChI=1S/C42H49F2N9O11S/c1-4-38(28(2)62-41(56)64-29(3)63-39(54)21-48-65(57,58)59)53-40(55)52(27-47-53)34-8-6-32(7-9-34)49-15-17-50(18-16-49)33-10-12-35(13-11-33)60-22-30-20-42(61-23-30,24-51-26-45-25-46-51)36-14-5-31(43)19-37(36)44/h5-14,19,25-30,38,48H,4,15-18,20-24H2,1-3H3,(H,57,58,59)/t28?,29?,30-,38+,42+/m1/s1.

What are the key properties of [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid?

[2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid has a molecular weight of 925.97 g/mol, XLogP of 4.02, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethoxy]-2-oxoethyl]sulfamic acid is sourced from PubChem (CID 140959756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).