(2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate

C35H43F5N4O5 — CID 58936842

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate
SMILESCCCCCCCCCO/C=N/[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C35H43F5N4O5/c1-5-6-7-8-9-10-13-16-48-20-42-24(17-21-19-41-23-15-12-11-14-22(21)23)33(46)43-25(18-26(45)44-35(2,3)4)34(47)49-32-30(39)28(37)27(36)29(38)31(32)40/h11-12,14-15,19-20,24-25,41H,5-10,13,16-18H2,1-4H3,(H,43,46)(H,44,45)/b42-20+/t24-,25-/m0/s1
InChIKeyCORPYVKBMRAZDM-BCMILPCSSA-N
MW694.74 g/mol
LogP6.97
Rot. Bonds18

About (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate (PubChem CID 58936842) has the molecular formula C35H43F5N4O5 and a molecular weight of 694.74 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate
PubChem CID58936842
Molecular FormulaC35H43F5N4O5
Molecular Weight694.74 g/mol
Exact Mass694.32
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate
SMILESCCCCCCCCCO/C=N/[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C35H43F5N4O5/c1-5-6-7-8-9-10-13-16-48-20-42-24(17-21-19-41-23-15-12-11-14-22(21)23)33(46)43-25(18-26(45)44-35(2,3)4)34(47)49-32-30(39)28(37)27(36)29(38)31(32)40/h11-12,14-15,19-20,24-25,41H,5-10,13,16-18H2,1-4H3,(H,43,46)(H,44,45)/b42-20+/t24-,25-/m0/s1
InChIKeyCORPYVKBMRAZDM-BCMILPCSSA-N
XLogP6.97
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.74
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate (CID 58936842) is (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate is CCCCCCCCCO/C=N/[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate?
The InChIKey is CORPYVKBMRAZDM-BCMILPCSSA-N. The full InChI is InChI=1S/C35H43F5N4O5/c1-5-6-7-8-9-10-13-16-48-20-42-24(17-21-19-41-23-15-12-11-14-22(21)23)33(46)43-25(18-26(45)44-35(2,3)4)34(47)49-32-30(39)28(37)27(36)29(38)31(32)40/h11-12,14-15,19-20,24-25,41H,5-10,13,16-18H2,1-4H3,(H,43,46)(H,44,45)/b42-20+/t24-,25-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate has a molecular weight of 694.74 g/mol, XLogP of 6.97, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-4-(tert-butylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 58936842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).