(5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide

C42H48F2N6O13 — CID 175156118

About (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide

(5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide (PubChem CID 175156118) has the molecular formula C42H48F2N6O13 and a molecular weight of 882.87 g/mol. Its IUPAC name is (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide
• PubChem CID: 175156118
• Molecular Formula: C42H48F2N6O13
• Molecular Weight: 882.87 g/mol
• Exact Mass: 882.32
• IUPAC Name: (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide
• SMILES: O=C(NCCOCCOCCOCCOCCOCC#Cc1cccc2c1ON(C1CCONO1)O2)c1cc2cc(N3CC[C@@](O)(C(=O)NCc4cc(F)cc(F)c4)O3)ccc2[nH]1
• InChI: InChI=1S/C42H48F2N6O13/c43-32-23-29(24-33(44)27-32)28-46-41(52)42(53)9-11-49(63-42)34-6-7-35-31(25-34)26-36(47-35)40(51)45-10-14-55-16-18-57-20-22-58-21-19-56-17-15-54-12-2-4-30-3-1-5-37-39(30)62-50(61-37)38-8-13-59-48-60-38/h1,3,5-7,23-27,38,47-48,53H,8-22,28H2,(H,45,51)(H,46,52)/t38?,42-/m0/s1
• InChIKey: MWKLCSHCAXOOPO-KMTHJGLJSA-N
• XLogP: 2.54
• TPSA: 205.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.87
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide?

The IUPAC name of (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide (CID 175156118) is (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide.

What is the SMILES notation for (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide?

The canonical SMILES for (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide is O=C(NCCOCCOCCOCCOCCOCC#Cc1cccc2c1ON(C1CCONO1)O2)c1cc2cc(N3CC[C@@](O)(C(=O)NCc4cc(F)cc(F)c4)O3)ccc2[nH]1.

What is the InChIKey of (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide?

The InChIKey is MWKLCSHCAXOOPO-KMTHJGLJSA-N. The full InChI is InChI=1S/C42H48F2N6O13/c43-32-23-29(24-33(44)27-32)28-46-41(52)42(53)9-11-49(63-42)34-6-7-35-31(25-34)26-36(47-35)40(51)45-10-14-55-16-18-57-20-22-58-21-19-56-17-15-54-12-2-4-30-3-1-5-37-39(30)62-50(61-37)38-8-13-59-48-60-38/h1,3,5-7,23-27,38,47-48,53H,8-22,28H2,(H,45,51)(H,46,52)/t38?,42-/m0/s1.

What are the key properties of (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide?

(5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide has a molecular weight of 882.87 g/mol, XLogP of 2.54, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[(3,5-difluorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-[3-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1H-indol-5-yl]-5-hydroxy-1,2-oxazolidine-5-carboxamide is sourced from PubChem (CID 175156118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).