(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C32H52F3N7O6 — CID 70318065

IUPAC(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H52F3N7O6/c1-9-15-36-26(45)23(43)20(13-14-32(33,34)35)37-25(44)21-12-10-18-42(21)27(46)24(31(5,6)7)39-28(47)38-22(30(2,3)4)19-41-17-11-16-40(8)29(41)48/h9,20-22,24H,1,10-19H2,2-8H3,(H,36,45)(H,37,44)(H2,38,39,47)/t20?,21-,22+,24+/m0/s1
InChIKeyCLZVFGYRTVYKFH-MOKUBSDISA-N
MW687.80 g/mol
LogP2.56
Rot. Bonds13

About (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70318065) has the molecular formula C32H52F3N7O6 and a molecular weight of 687.80 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70318065
Molecular FormulaC32H52F3N7O6
Molecular Weight687.80 g/mol
Exact Mass687.39
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H52F3N7O6/c1-9-15-36-26(45)23(43)20(13-14-32(33,34)35)37-25(44)21-12-10-18-42(21)27(46)24(31(5,6)7)39-28(47)38-22(30(2,3)4)19-41-17-11-16-40(8)29(41)48/h9,20-22,24H,1,10-19H2,2-8H3,(H,36,45)(H,37,44)(H2,38,39,47)/t20?,21-,22+,24+/m0/s1
InChIKeyCLZVFGYRTVYKFH-MOKUBSDISA-N
XLogP2.56
TPSA160.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.80
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 70318065) is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is CLZVFGYRTVYKFH-MOKUBSDISA-N. The full InChI is InChI=1S/C32H52F3N7O6/c1-9-15-36-26(45)23(43)20(13-14-32(33,34)35)37-25(44)21-12-10-18-42(21)27(46)24(31(5,6)7)39-28(47)38-22(30(2,3)4)19-41-17-11-16-40(8)29(41)48/h9,20-22,24H,1,10-19H2,2-8H3,(H,36,45)(H,37,44)(H2,38,39,47)/t20?,21-,22+,24+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 687.80 g/mol, XLogP of 2.56, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70318065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).