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

C43H50F3N7O5 — CID 90210583

IUPACtert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate
SMILESC/C(=N\CCCNCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H50F3N7O5/c1-28(49-40(55)57-27-31-12-7-6-8-13-31)11-9-14-32-21-33(23-35(22-32)43(44,45)46)37-24-34-26-53(39(54)52-38(34)51-37)36-17-15-30(16-18-36)25-47-19-10-20-48-29(2)50-41(56)58-42(3,4)5/h6-8,12-13,15-18,21-24,26,28,47H,9-11,14,19-20,25,27H2,1-5H3,(H,49,55)(H,48,50,56)(H,51,52,54)/t28-/m0/s1
InChIKeyYDZJIMJRDZNMEA-NDEPHWFRSA-N
MW801.91 g/mol
LogP8.46
Rot. Bonds15

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

tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate (PubChem CID 90210583) has the molecular formula C43H50F3N7O5 and a molecular weight of 801.91 g/mol. Its IUPAC name is tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate
PubChem CID90210583
Molecular FormulaC43H50F3N7O5
Molecular Weight801.91 g/mol
Exact Mass801.38
IUPAC Nametert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate
SMILESC/C(=N\CCCNCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H50F3N7O5/c1-28(49-40(55)57-27-31-12-7-6-8-13-31)11-9-14-32-21-33(23-35(22-32)43(44,45)46)37-24-34-26-53(39(54)52-38(34)51-37)36-17-15-30(16-18-36)25-47-19-10-20-48-29(2)50-41(56)58-42(3,4)5/h6-8,12-13,15-18,21-24,26,28,47H,9-11,14,19-20,25,27H2,1-5H3,(H,49,55)(H,48,50,56)(H,51,52,54)/t28-/m0/s1
InChIKeyYDZJIMJRDZNMEA-NDEPHWFRSA-N
XLogP8.46
TPSA151.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.91
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate (CID 90210583) is tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate is C/C(=N\CCCNCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate?
The InChIKey is YDZJIMJRDZNMEA-NDEPHWFRSA-N. The full InChI is InChI=1S/C43H50F3N7O5/c1-28(49-40(55)57-27-31-12-7-6-8-13-31)11-9-14-32-21-33(23-35(22-32)43(44,45)46)37-24-34-26-53(39(54)52-38(34)51-37)36-17-15-30(16-18-36)25-47-19-10-20-48-29(2)50-41(56)58-42(3,4)5/h6-8,12-13,15-18,21-24,26,28,47H,9-11,14,19-20,25,27H2,1-5H3,(H,49,55)(H,48,50,56)(H,51,52,54)/t28-/m0/s1.
What are the key properties of tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate?
tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate has a molecular weight of 801.91 g/mol, XLogP of 8.46, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[C-methyl-N-[3-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]carbonimidoyl]carbamate is sourced from PubChem (CID 90210583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).