(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C33H57F3N6O7S — CID 147928551

IUPAC(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C(C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C(F)(F)F)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H57F3N6O7S/c1-12-14-15-22(25(43)28(45)37-17-13-2)38-27(44)24-21(20(3)4)16-18-42(24)29(46)26(32(8,9)10)40-30(47)39-23(31(5,6)7)19-41(11)50(48,49)33(34,35)36/h13,20-24,26H,2,12,14-19H2,1,3-11H3,(H,37,45)(H,38,44)(H2,39,40,47)/t21?,22?,23-,24+,26-/m1/s1
InChIKeyIJKGNPUCAILGBY-IPBGHOEGSA-N
MW738.91 g/mol
LogP3.32
Rot. Bonds16

About (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 147928551) has the molecular formula C33H57F3N6O7S and a molecular weight of 738.91 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID147928551
Molecular FormulaC33H57F3N6O7S
Molecular Weight738.91 g/mol
Exact Mass738.40
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C(C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C(F)(F)F)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H57F3N6O7S/c1-12-14-15-22(25(43)28(45)37-17-13-2)38-27(44)24-21(20(3)4)16-18-42(24)29(46)26(32(8,9)10)40-30(47)39-23(31(5,6)7)19-41(11)50(48,49)33(34,35)36/h13,20-24,26H,2,12,14-19H2,1,3-11H3,(H,37,45)(H,38,44)(H2,39,40,47)/t21?,22?,23-,24+,26-/m1/s1
InChIKeyIJKGNPUCAILGBY-IPBGHOEGSA-N
XLogP3.32
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.91
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 147928551) is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C(C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C(F)(F)F)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is IJKGNPUCAILGBY-IPBGHOEGSA-N. The full InChI is InChI=1S/C33H57F3N6O7S/c1-12-14-15-22(25(43)28(45)37-17-13-2)38-27(44)24-21(20(3)4)16-18-42(24)29(46)26(32(8,9)10)40-30(47)39-23(31(5,6)7)19-41(11)50(48,49)33(34,35)36/h13,20-24,26H,2,12,14-19H2,1,3-11H3,(H,37,45)(H,38,44)(H2,39,40,47)/t21?,22?,23-,24+,26-/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 738.91 g/mol, XLogP of 3.32, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(trifluoromethylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 147928551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).