tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate

C39H40ClF3N6O4 — CID 122601498

IUPACtert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate
SMILESCc1cc2nc([C@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@H](c4cncc(F)c4)c4ccc(Cl)c(F)c4)CN3C(=O)OC(C)(C)C)[nH]c2cc1C
InChIInChI=1S/C39H40ClF3N6O4/c1-21-10-32-33(11-22(21)2)48-37(47-32)35-20-52-26(19-49(35)38(51)53-39(3,4)5)7-8-27-31(43)17-45-18-34(27)46-36(50)14-28(24-12-25(41)16-44-15-24)23-6-9-29(40)30(42)13-23/h6,9-13,15-18,26,28,35H,7-8,14,19-20H2,1-5H3,(H,46,50)(H,47,48)/t26-,28+,35-/m1/s1
InChIKeyHWOINADQWLVZMH-SARJCBFYSA-N
MW749.23 g/mol
LogP8.51
Rot. Bonds9

About tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate

tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate (PubChem CID 122601498) has the molecular formula C39H40ClF3N6O4 and a molecular weight of 749.23 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate
PubChem CID122601498
Molecular FormulaC39H40ClF3N6O4
Molecular Weight749.23 g/mol
Exact Mass748.28
IUPAC Nametert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate
SMILESCc1cc2nc([C@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@H](c4cncc(F)c4)c4ccc(Cl)c(F)c4)CN3C(=O)OC(C)(C)C)[nH]c2cc1C
InChIInChI=1S/C39H40ClF3N6O4/c1-21-10-32-33(11-22(21)2)48-37(47-32)35-20-52-26(19-49(35)38(51)53-39(3,4)5)7-8-27-31(43)17-45-18-34(27)46-36(50)14-28(24-12-25(41)16-44-15-24)23-6-9-29(40)30(42)13-23/h6,9-13,15-18,26,28,35H,7-8,14,19-20H2,1-5H3,(H,46,50)(H,47,48)/t26-,28+,35-/m1/s1
InChIKeyHWOINADQWLVZMH-SARJCBFYSA-N
XLogP8.51
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.23
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate (CID 122601498) is tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate is Cc1cc2nc([C@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@H](c4cncc(F)c4)c4ccc(Cl)c(F)c4)CN3C(=O)OC(C)(C)C)[nH]c2cc1C.
What is the InChIKey of tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate?
The InChIKey is HWOINADQWLVZMH-SARJCBFYSA-N. The full InChI is InChI=1S/C39H40ClF3N6O4/c1-21-10-32-33(11-22(21)2)48-37(47-32)35-20-52-26(19-49(35)38(51)53-39(3,4)5)7-8-27-31(43)17-45-18-34(27)46-36(50)14-28(24-12-25(41)16-44-15-24)23-6-9-29(40)30(42)13-23/h6,9-13,15-18,26,28,35H,7-8,14,19-20H2,1-5H3,(H,46,50)(H,47,48)/t26-,28+,35-/m1/s1.
What are the key properties of tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate?
tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate has a molecular weight of 749.23 g/mol, XLogP of 8.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate is sourced from PubChem (CID 122601498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).