(2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate

C56H70F5N7O11 — CID 25210036

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C56H70F5N7O11/c1-8-31(4)46(53(75)68-26-14-19-40(68)54(76)78-47-44(60)42(58)41(57)43(59)45(47)61)65-48(70)35(28-32-15-10-9-11-16-32)62-49(71)38-17-12-24-66(38)51(73)36(27-30(2)3)63-50(72)39-18-13-25-67(39)52(74)37(64-55(77)79-56(5,6)7)29-33-20-22-34(69)23-21-33/h9-11,15-16,20-23,30-31,35-40,46,69H,8,12-14,17-19,24-29H2,1-7H3,(H,62,71)(H,63,72)(H,64,77)(H,65,70)/t31-,35-,36-,37-,38-,39-,40-,46-/m0/s1
InChIKeyYXVQKPVMWKWDEN-SPYRYGQCSA-N
MW1112.20 g/mol
LogP5.89
Rot. Bonds20

About (2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 25210036) has the molecular formula C56H70F5N7O11 and a molecular weight of 1112.20 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID25210036
Molecular FormulaC56H70F5N7O11
Molecular Weight1112.20 g/mol
Exact Mass1111.51
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C56H70F5N7O11/c1-8-31(4)46(53(75)68-26-14-19-40(68)54(76)78-47-44(60)42(58)41(57)43(59)45(47)61)65-48(70)35(28-32-15-10-9-11-16-32)62-49(71)38-17-12-24-66(38)51(73)36(27-30(2)3)63-50(72)39-18-13-25-67(39)52(74)37(64-55(77)79-56(5,6)7)29-33-20-22-34(69)23-21-33/h9-11,15-16,20-23,30-31,35-40,46,69H,8,12-14,17-19,24-29H2,1-7H3,(H,62,71)(H,63,72)(H,64,77)(H,65,70)/t31-,35-,36-,37-,38-,39-,40-,46-/m0/s1
InChIKeyYXVQKPVMWKWDEN-SPYRYGQCSA-N
XLogP5.89
TPSA233.09 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.20
LogP ≤ 55.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate (CID 25210036) is (2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is YXVQKPVMWKWDEN-SPYRYGQCSA-N. The full InChI is InChI=1S/C56H70F5N7O11/c1-8-31(4)46(53(75)68-26-14-19-40(68)54(76)78-47-44(60)42(58)41(57)43(59)45(47)61)65-48(70)35(28-32-15-10-9-11-16-32)62-49(71)38-17-12-24-66(38)51(73)36(27-30(2)3)63-50(72)39-18-13-25-67(39)52(74)37(64-55(77)79-56(5,6)7)29-33-20-22-34(69)23-21-33/h9-11,15-16,20-23,30-31,35-40,46,69H,8,12-14,17-19,24-29H2,1-7H3,(H,62,71)(H,63,72)(H,64,77)(H,65,70)/t31-,35-,36-,37-,38-,39-,40-,46-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
(2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1112.20 g/mol, XLogP of 5.89, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25210036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).