(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate

C40H47F5N4O8 — CID 87378958

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40H47F5N4O8/c1-21(2)16-26(47-36(51)27(17-22(3)4)49-38(53)55-20-23-12-9-8-10-13-23)35(50)48-28(37(52)56-34-32(44)30(42)29(41)31(43)33(34)45)19-24-14-11-15-25(18-24)46-39(54)57-40(5,6)7/h8-15,18,21-22,26-28H,16-17,19-20H2,1-7H3,(H,46,54)(H,47,51)(H,48,50)(H,49,53)/t26-,27+,28-/m0/s1
InChIKeyAYPDXKBMGOBBOI-IARZGTGTSA-N
MW806.83 g/mol
LogP7.23
Rot. Bonds16

About (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate (PubChem CID 87378958) has the molecular formula C40H47F5N4O8 and a molecular weight of 806.83 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
PubChem CID87378958
Molecular FormulaC40H47F5N4O8
Molecular Weight806.83 g/mol
Exact Mass806.33
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40H47F5N4O8/c1-21(2)16-26(47-36(51)27(17-22(3)4)49-38(53)55-20-23-12-9-8-10-13-23)35(50)48-28(37(52)56-34-32(44)30(42)29(41)31(43)33(34)45)19-24-14-11-15-25(18-24)46-39(54)57-40(5,6)7/h8-15,18,21-22,26-28H,16-17,19-20H2,1-7H3,(H,46,54)(H,47,51)(H,48,50)(H,49,53)/t26-,27+,28-/m0/s1
InChIKeyAYPDXKBMGOBBOI-IARZGTGTSA-N
XLogP7.23
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.83
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate (CID 87378958) is (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate is CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The InChIKey is AYPDXKBMGOBBOI-IARZGTGTSA-N. The full InChI is InChI=1S/C40H47F5N4O8/c1-21(2)16-26(47-36(51)27(17-22(3)4)49-38(53)55-20-23-12-9-8-10-13-23)35(50)48-28(37(52)56-34-32(44)30(42)29(41)31(43)33(34)45)19-24-14-11-15-25(18-24)46-39(54)57-40(5,6)7/h8-15,18,21-22,26-28H,16-17,19-20H2,1-7H3,(H,46,54)(H,47,51)(H,48,50)(H,49,53)/t26-,27+,28-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate has a molecular weight of 806.83 g/mol, XLogP of 7.23, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate is sourced from PubChem (CID 87378958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).