(2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide

C33H52F3N7O7S — CID 170604549

IUPAC(2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide
SMILESCCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)C(=O)NCC(=O)NCOCC(F)(F)F
InChIInChI=1S/C33H52F3N7O7S/c1-6-16-43(17-7-2)18-12-11-14-26(30(46)37-21-28(45)40-23-50-22-33(34,35)36)41-31(47)29(24(3)4)42-27(44)15-10-8-9-13-25-19-38-32(39-20-25)51(5,48)49/h19-20,24,26,29H,6-8,10-12,14-18,21-23H2,1-5H3,(H,37,46)(H,40,45)(H,41,47)(H,42,44)/t26-,29-/m0/s1
InChIKeyOFHRBCAPBHFNEG-WNJJXGMVSA-N
MW747.88 g/mol
LogP2.09
Rot. Bonds23

About (2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide

(2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide (PubChem CID 170604549) has the molecular formula C33H52F3N7O7S and a molecular weight of 747.88 g/mol. Its IUPAC name is (2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide
PubChem CID170604549
Molecular FormulaC33H52F3N7O7S
Molecular Weight747.88 g/mol
Exact Mass747.36
IUPAC Name(2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide
SMILESCCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)C(=O)NCC(=O)NCOCC(F)(F)F
InChIInChI=1S/C33H52F3N7O7S/c1-6-16-43(17-7-2)18-12-11-14-26(30(46)37-21-28(45)40-23-50-22-33(34,35)36)41-31(47)29(24(3)4)42-27(44)15-10-8-9-13-25-19-38-32(39-20-25)51(5,48)49/h19-20,24,26,29H,6-8,10-12,14-18,21-23H2,1-5H3,(H,37,46)(H,40,45)(H,41,47)(H,42,44)/t26-,29-/m0/s1
InChIKeyOFHRBCAPBHFNEG-WNJJXGMVSA-N
XLogP2.09
TPSA188.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.88
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide?
The IUPAC name of (2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide (CID 170604549) is (2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide.
What is the SMILES notation for (2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide?
The canonical SMILES for (2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide is CCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)C(=O)NCC(=O)NCOCC(F)(F)F.
What is the InChIKey of (2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide?
The InChIKey is OFHRBCAPBHFNEG-WNJJXGMVSA-N. The full InChI is InChI=1S/C33H52F3N7O7S/c1-6-16-43(17-7-2)18-12-11-14-26(30(46)37-21-28(45)40-23-50-22-33(34,35)36)41-31(47)29(24(3)4)42-27(44)15-10-8-9-13-25-19-38-32(39-20-25)51(5,48)49/h19-20,24,26,29H,6-8,10-12,14-18,21-23H2,1-5H3,(H,37,46)(H,40,45)(H,41,47)(H,42,44)/t26-,29-/m0/s1.
What are the key properties of (2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide?
(2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide has a molecular weight of 747.88 g/mol, XLogP of 2.09, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide is sourced from PubChem (CID 170604549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).