tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate

C47H75N5O12 — CID 171592413

About tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate

tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate (PubChem CID 171592413) has the molecular formula C47H75N5O12 and a molecular weight of 902.14 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate
• PubChem CID: 171592413
• Molecular Formula: C47H75N5O12
• Molecular Weight: 902.14 g/mol
• Exact Mass: 901.54
• IUPAC Name: tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate
• SMILES: CCCCCCN(CCc1ccc(OCCNC(=O)OCCOC23CC4C[C@H](C2)CC(N(CC(=O)N2CCC[C@H]2C#N)C(=O)OC(C)(C)C)(C4)C3)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C47H75N5O12/c1-5-6-7-8-17-50(29-38(54)41(57)42(58)39(55)31-53)19-15-33-11-13-37(14-12-33)61-20-16-49-43(59)62-21-22-63-47-26-34-23-35(27-47)25-46(24-34,32-47)52(44(60)64-45(2,3)4)30-40(56)51-18-9-10-36(51)28-48/h11-14,34-36,38-39,41-42,53-55,57-58H,5-10,15-27,29-32H2,1-4H3,(H,49,59)/t34-,35?,36-,38-,39+,41+,42+,46?,47?/m0/s1
• InChIKey: KVZWFEXPCDLWBU-NSOIVJRUSA-N
• XLogP: 3.51
• TPSA: 234.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.14
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate (CID 171592413) is tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate is CCCCCCN(CCc1ccc(OCCNC(=O)OCCOC23CC4C[C@H](C2)CC(N(CC(=O)N2CCC[C@H]2C#N)C(=O)OC(C)(C)C)(C4)C3)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate?

The InChIKey is KVZWFEXPCDLWBU-NSOIVJRUSA-N. The full InChI is InChI=1S/C47H75N5O12/c1-5-6-7-8-17-50(29-38(54)41(57)42(58)39(55)31-53)19-15-33-11-13-37(14-12-33)61-20-16-49-43(59)62-21-22-63-47-26-34-23-35(27-47)25-46(24-34,32-47)52(44(60)64-45(2,3)4)30-40(56)51-18-9-10-36(51)28-48/h11-14,34-36,38-39,41-42,53-55,57-58H,5-10,15-27,29-32H2,1-4H3,(H,49,59)/t34-,35?,36-,38-,39+,41+,42+,46?,47?/m0/s1.

What are the key properties of tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate?

tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate has a molecular weight of 902.14 g/mol, XLogP of 3.51, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(7S)-3-[2-[2-[4-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]phenoxy]ethylcarbamoyloxy]ethoxy]-1-adamantyl]carbamate is sourced from PubChem (CID 171592413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).