benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate

C47H58ClFN8O7 — CID 89305007

IUPACbenzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate
SMILESC[C@H](NCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C47H58ClFN8O7/c1-29(52-43(59)62-28-31-15-10-9-11-16-31)14-12-17-32-24-36(39(49)37(48)25-32)38-26-34-27-57(42(58)54-40(34)53-38)35-20-18-33(19-21-35)30(2)50-22-13-23-51-41(55-44(60)63-46(3,4)5)56-45(61)64-47(6,7)8/h9-11,15-16,18-21,24-27,29-30,50H,12-14,17,22-23,28H2,1-8H3,(H,52,59)(H,53,54,58)(H2,51,55,56,60,61)/t29-,30-/m0/s1
InChIKeySQNAZNVYCBHQCO-KYJUHHDHSA-N
MW901.48 g/mol
LogP9.26
Rot. Bonds15

About benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate

benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate (PubChem CID 89305007) has the molecular formula C47H58ClFN8O7 and a molecular weight of 901.48 g/mol. Its IUPAC name is benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate
PubChem CID89305007
Molecular FormulaC47H58ClFN8O7
Molecular Weight901.48 g/mol
Exact Mass900.41
IUPAC Namebenzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate
SMILESC[C@H](NCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C47H58ClFN8O7/c1-29(52-43(59)62-28-31-15-10-9-11-16-31)14-12-17-32-24-36(39(49)37(48)25-32)38-26-34-27-57(42(58)54-40(34)53-38)35-20-18-33(19-21-35)30(2)50-22-13-23-51-41(55-44(60)63-46(3,4)5)56-45(61)64-47(6,7)8/h9-11,15-16,18-21,24-27,29-30,50H,12-14,17,22-23,28H2,1-8H3,(H,52,59)(H,53,54,58)(H2,51,55,56,60,61)/t29-,30-/m0/s1
InChIKeySQNAZNVYCBHQCO-KYJUHHDHSA-N
XLogP9.26
TPSA190.06 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.48
LogP ≤ 59.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate (CID 89305007) is benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate is C[C@H](NCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1.
What is the InChIKey of benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate?
The InChIKey is SQNAZNVYCBHQCO-KYJUHHDHSA-N. The full InChI is InChI=1S/C47H58ClFN8O7/c1-29(52-43(59)62-28-31-15-10-9-11-16-31)14-12-17-32-24-36(39(49)37(48)25-32)38-26-34-27-57(42(58)54-40(34)53-38)35-20-18-33(19-21-35)30(2)50-22-13-23-51-41(55-44(60)63-46(3,4)5)56-45(61)64-47(6,7)8/h9-11,15-16,18-21,24-27,29-30,50H,12-14,17,22-23,28H2,1-8H3,(H,52,59)(H,53,54,58)(H2,51,55,56,60,61)/t29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate?
benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate has a molecular weight of 901.48 g/mol, XLogP of 9.26, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate is sourced from PubChem (CID 89305007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).