(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate

C38H50F5N5O10 — CID 159959661

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C38H50F5N5O10/c1-21(2)33(47-26(50)12-15-55-17-18-56-16-13-27(51)58-34-31(42)29(40)28(39)30(41)32(34)43)25(49)19-23(7-6-14-45-36(44)53)35(52)46-24-10-8-22(9-11-24)20-57-37(54)48-38(3,4)5/h8-11,21,23,33H,6-7,12-20H2,1-5H3,(H,46,52)(H,47,50)(H,48,54)(H3,44,45,53)/t23-,33+/m1/s1
InChIKeyUKSMZKMEPOIKQJ-NHRFMIRVSA-N
MW831.83 g/mol
LogP4.93
Rot. Bonds23

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 159959661) has the molecular formula C38H50F5N5O10 and a molecular weight of 831.83 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate
PubChem CID159959661
Molecular FormulaC38H50F5N5O10
Molecular Weight831.83 g/mol
Exact Mass831.35
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C38H50F5N5O10/c1-21(2)33(47-26(50)12-15-55-17-18-56-16-13-27(51)58-34-31(42)29(40)28(39)30(41)32(34)43)25(49)19-23(7-6-14-45-36(44)53)35(52)46-24-10-8-22(9-11-24)20-57-37(54)48-38(3,4)5/h8-11,21,23,33H,6-7,12-20H2,1-5H3,(H,46,52)(H,47,50)(H,48,54)(H3,44,45,53)/t23-,33+/m1/s1
InChIKeyUKSMZKMEPOIKQJ-NHRFMIRVSA-N
XLogP4.93
TPSA213.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500831.83
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate with MolForge

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Related Compounds

[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
CID 158203203
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
CID 158907130
[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 161364493
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 158299045
[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157441864
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate
CID 158246894
[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate (CID 159959661) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate is CC(C)[C@H](NC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NC(C)(C)C)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate?
The InChIKey is UKSMZKMEPOIKQJ-NHRFMIRVSA-N. The full InChI is InChI=1S/C38H50F5N5O10/c1-21(2)33(47-26(50)12-15-55-17-18-56-16-13-27(51)58-34-31(42)29(40)28(39)30(41)32(34)43)25(49)19-23(7-6-14-45-36(44)53)35(52)46-24-10-8-22(9-11-24)20-57-37(54)48-38(3,4)5/h8-11,21,23,33H,6-7,12-20H2,1-5H3,(H,46,52)(H,47,50)(H,48,54)(H3,44,45,53)/t23-,33+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 831.83 g/mol, XLogP of 4.93, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 159959661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).