tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate

C41H48F3N7O5 — CID 71137117

About tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate

tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate (PubChem CID 71137117) has the molecular formula C41H48F3N7O5 and a molecular weight of 775.87 g/mol. Its IUPAC name is tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate
• PubChem CID: 71137117
• Molecular Formula: C41H48F3N7O5
• Molecular Weight: 775.87 g/mol
• Exact Mass: 775.37
• IUPAC Name: tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate
• SMILES: C[C@@H](CCCc1cc(C(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](C)N(CCCN)C(=O)OC(C)(C)C)cc4)c(=O)nc3[nH]2)n1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C41H48F3N7O5/c1-26(46-38(53)55-25-28-12-7-6-8-13-28)11-9-14-32-22-31(41(42,43)44)23-35(47-32)34-21-30-24-51(37(52)49-36(30)48-34)33-17-15-29(16-18-33)27(2)50(20-10-19-45)39(54)56-40(3,4)5/h6-8,12-13,15-18,21-24,26-27H,9-11,14,19-20,25,45H2,1-5H3,(H,46,53)(H,48,49,52)/t26-,27-/m0/s1
• InChIKey: DYPMBYKZZZNRGU-SVBPBHIXSA-N
• XLogP: 8.08
• TPSA: 157.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.87
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate (CID 71137117) is tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate is C[C@@H](CCCc1cc(C(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](C)N(CCCN)C(=O)OC(C)(C)C)cc4)c(=O)nc3[nH]2)n1)NC(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate?

The InChIKey is DYPMBYKZZZNRGU-SVBPBHIXSA-N. The full InChI is InChI=1S/C41H48F3N7O5/c1-26(46-38(53)55-25-28-12-7-6-8-13-28)11-9-14-32-22-31(41(42,43)44)23-35(47-32)34-21-30-24-51(37(52)49-36(30)48-34)33-17-15-29(16-18-33)27(2)50(20-10-19-45)39(54)56-40(3,4)5/h6-8,12-13,15-18,21-24,26-27H,9-11,14,19-20,25,45H2,1-5H3,(H,46,53)(H,48,49,52)/t26-,27-/m0/s1.

What are the key properties of tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate?

tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate has a molecular weight of 775.87 g/mol, XLogP of 8.08, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 71137117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).