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

C45H53F3N6O8 — CID 66581752

IUPACtert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1ccc(-n2cc3cc(-c4cc(CCCCNC(=O)OCc5ccccc5)cc(OC(F)(F)F)c4)[nH]c3nc2=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C45H53F3N6O8/c1-43(2,3)61-41(57)50-21-12-22-53(42(58)62-44(4,5)6)27-30-16-18-35(19-17-30)54-28-34-26-37(51-38(34)52-39(54)55)33-23-32(24-36(25-33)60-45(46,47)48)15-10-11-20-49-40(56)59-29-31-13-8-7-9-14-31/h7-9,13-14,16-19,23-26,28H,10-12,15,20-22,27,29H2,1-6H3,(H,49,56)(H,50,57)(H,51,52,55)
InChIKeyMNUAZNHSJPNKGK-UHFFFAOYSA-N
MW862.95 g/mol
LogP9.18
Rot. Bonds16

About tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)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-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (PubChem CID 66581752) has the molecular formula C45H53F3N6O8 and a molecular weight of 862.95 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)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-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
PubChem CID66581752
Molecular FormulaC45H53F3N6O8
Molecular Weight862.95 g/mol
Exact Mass862.39
IUPAC Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1ccc(-n2cc3cc(-c4cc(CCCCNC(=O)OCc5ccccc5)cc(OC(F)(F)F)c4)[nH]c3nc2=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C45H53F3N6O8/c1-43(2,3)61-41(57)50-21-12-22-53(42(58)62-44(4,5)6)27-30-16-18-35(19-17-30)54-28-34-26-37(51-38(34)52-39(54)55)33-23-32(24-36(25-33)60-45(46,47)48)15-10-11-20-49-40(56)59-29-31-13-8-7-9-14-31/h7-9,13-14,16-19,23-26,28H,10-12,15,20-22,27,29H2,1-6H3,(H,49,56)(H,50,57)(H,51,52,55)
InChIKeyMNUAZNHSJPNKGK-UHFFFAOYSA-N
XLogP9.18
TPSA166.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.95
LogP ≤ 59.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)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-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (CID 66581752) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)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-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)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-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCCCN(Cc1ccc(-n2cc3cc(-c4cc(CCCCNC(=O)OCc5ccccc5)cc(OC(F)(F)F)c4)[nH]c3nc2=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The InChIKey is MNUAZNHSJPNKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53F3N6O8/c1-43(2,3)61-41(57)50-21-12-22-53(42(58)62-44(4,5)6)27-30-16-18-35(19-17-30)54-28-34-26-37(51-38(34)52-39(54)55)33-23-32(24-36(25-33)60-45(46,47)48)15-10-11-20-49-40(56)59-29-31-13-8-7-9-14-31/h7-9,13-14,16-19,23-26,28H,10-12,15,20-22,27,29H2,1-6H3,(H,49,56)(H,50,57)(H,51,52,55).
What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[4-[2-oxo-6-[3-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)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-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate has a molecular weight of 862.95 g/mol, XLogP of 9.18, 16 rotatable bonds, 3 hydrogen bond donors, and 10 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-[4-(phenylmethoxycarbonylamino)butyl]-5-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 66581752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).