2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

C49H64N4O16S2 — CID 58757587

About 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (PubChem CID 58757587) has the molecular formula C49H64N4O16S2 and a molecular weight of 1029.20 g/mol. Its IUPAC name is 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
• PubChem CID: 58757587
• Molecular Formula: C49H64N4O16S2
• Molecular Weight: 1029.20 g/mol
• Exact Mass: 1028.38
• IUPAC Name: 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
• SMILES: COc1cc(C(=O)N2CCC[C@H]2CO)c(NC(=O)OCCS(O)(O)c2ccccc2)cc1OCCCCCOc1cc(NC(=O)OCCS(O)(O)c2ccccc2)c(C(=O)N2CCC[C@H]2CO)cc1OC
• InChI: InChI=1S/C49H64N4O16S2/c1-64-42-28-38(46(56)52-20-12-14-34(52)32-54)40(50-48(58)68-24-26-70(60,61)36-16-6-3-7-17-36)30-44(42)66-22-10-5-11-23-67-45-31-41(39(29-43(45)65-2)47(57)53-21-13-15-35(53)33-55)51-49(59)69-25-27-71(62,63)37-18-8-4-9-19-37/h3-4,6-9,16-19,28-31,34-35,54-55,60-63H,5,10-15,20-27,32-33H2,1-2H3,(H,50,58)(H,51,59)/t34-,35-/m0/s1
• InChIKey: ZENHLKVNDUGQMA-PXLJZGITSA-N
• XLogP: 8.24
• TPSA: 275.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1029.20
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The IUPAC name of 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (CID 58757587) is 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

What is the SMILES notation for 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The canonical SMILES for 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is COc1cc(C(=O)N2CCC[C@H]2CO)c(NC(=O)OCCS(O)(O)c2ccccc2)cc1OCCCCCOc1cc(NC(=O)OCCS(O)(O)c2ccccc2)c(C(=O)N2CCC[C@H]2CO)cc1OC.

What is the InChIKey of 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The InChIKey is ZENHLKVNDUGQMA-PXLJZGITSA-N. The full InChI is InChI=1S/C49H64N4O16S2/c1-64-42-28-38(46(56)52-20-12-14-34(52)32-54)40(50-48(58)68-24-26-70(60,61)36-16-6-3-7-17-36)30-44(42)66-22-10-5-11-23-67-45-31-41(39(29-43(45)65-2)47(57)53-21-13-15-35(53)33-55)51-49(59)69-25-27-71(62,63)37-18-8-4-9-19-37/h3-4,6-9,16-19,28-31,34-35,54-55,60-63H,5,10-15,20-27,32-33H2,1-2H3,(H,50,58)(H,51,59)/t34-,35-/m0/s1.

What are the key properties of 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate has a molecular weight of 1029.20 g/mol, XLogP of 8.24, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 58757587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).