tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate

C46H55F3N6O7 — CID 71131476

IUPACtert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
SMILESC[C@@H](CCCc1cc(-c2cc3cn(-c4ccc(CN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C46H55F3N6O7/c1-30(51-42(58)60-29-32-14-9-8-10-15-32)13-11-16-33-23-34(25-36(24-33)46(47,48)49)38-26-35-28-55(40(56)53-39(35)52-38)37-19-17-31(18-20-37)27-54(43(59)62-45(5,6)7)22-12-21-50-41(57)61-44(2,3)4/h8-10,14-15,17-20,23-26,28,30H,11-13,16,21-22,27,29H2,1-7H3,(H,50,57)(H,51,58)(H,52,53,56)/t30-/m0/s1
InChIKeyNYLYKPZPVXWYTR-PMERELPUSA-N
MW860.97 g/mol
LogP9.69
Rot. Bonds15

About tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (PubChem CID 71131476) has the molecular formula C46H55F3N6O7 and a molecular weight of 860.97 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
PubChem CID71131476
Molecular FormulaC46H55F3N6O7
Molecular Weight860.97 g/mol
Exact Mass860.41
IUPAC Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
SMILESC[C@@H](CCCc1cc(-c2cc3cn(-c4ccc(CN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C46H55F3N6O7/c1-30(51-42(58)60-29-32-14-9-8-10-15-32)13-11-16-33-23-34(25-36(24-33)46(47,48)49)38-26-35-28-55(40(56)53-39(35)52-38)37-19-17-31(18-20-37)27-54(43(59)62-45(5,6)7)22-12-21-50-41(57)61-44(2,3)4/h8-10,14-15,17-20,23-26,28,30H,11-13,16,21-22,27,29H2,1-7H3,(H,50,57)(H,51,58)(H,52,53,56)/t30-/m0/s1
InChIKeyNYLYKPZPVXWYTR-PMERELPUSA-N
XLogP9.69
TPSA156.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.97
LogP ≤ 59.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (CID 71131476) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is C[C@@H](CCCc1cc(-c2cc3cn(-c4ccc(CN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The InChIKey is NYLYKPZPVXWYTR-PMERELPUSA-N. The full InChI is InChI=1S/C46H55F3N6O7/c1-30(51-42(58)60-29-32-14-9-8-10-15-32)13-11-16-33-23-34(25-36(24-33)46(47,48)49)38-26-35-28-55(40(56)53-39(35)52-38)37-19-17-31(18-20-37)27-54(43(59)62-45(5,6)7)22-12-21-50-41(57)61-44(2,3)4/h8-10,14-15,17-20,23-26,28,30H,11-13,16,21-22,27,29H2,1-7H3,(H,50,57)(H,51,58)(H,52,53,56)/t30-/m0/s1.
What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate has a molecular weight of 860.97 g/mol, XLogP of 9.69, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 71131476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).